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PUBCHEM-ZINC05648982

 MMsINC code: MMs03335237
Type: Neutral
Formula: C19H36N2O6S
SMILES:   S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)CC)C(O)C)C(O)C(O)C1O
InChI:   InChI=1/C19H36N2O6S/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26)/t10-,11-,12+,13-,14+,15-,16+,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.571 g/mol  logS: -2.45394  SlogP: -0.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741036  Sterimol/B1: 2.97391  Sterimol/B2: 3.47845  Sterimol/B3: 5.19482
  Sterimol/B4: 7.86922  Sterimol/L: 18.8942 
 
 Surface and Volume Properties
  Accessible surface: 704.149  Positive charged surface: 514.068  Negative charged surface: 190.081  Volume: 405.5
  Hydrophobic surface: 442.904  Hydrophilic surface: 261.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03335238
PUBCHEM-ZINC05648982