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PUBCHEM-ZINC04537020

 MMsINC code: MMs03131163
Type: Neutral
Formula: C20H35NO13S
SMILES:   S(CCC(OC)=O)CCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(=O)C
InChI:   InChI=1/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13+,14+,15+,16+,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.56 g/mol  logS: -0.4669  SlogP: -3.9328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758707  Sterimol/B1: 2.383  Sterimol/B2: 4.47983  Sterimol/B3: 5.36507
  Sterimol/B4: 8.89778  Sterimol/L: 23.3947 
 
 Surface and Volume Properties
  Accessible surface: 816.319  Positive charged surface: 615.78  Negative charged surface: 200.54  Volume: 460.625
  Hydrophobic surface: 460.648  Hydrophilic surface: 355.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.