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PUBCHEM-ZINC06036928

 MMsINC code: MMs03506888
Type: Neutral
Formula: C16H30N2O6S
SMILES:   S(C)C1OC(C(NC(=O)C2N(CCC2)C)C(OC)C)C(O)C(O)C1O
InChI:   InChI=1/C16H30N2O6S/c1-8(23-3)10(17-15(22)9-6-5-7-18(9)2)14-12(20)11(19)13(21)16(24-14)25-4/h8-14,16,19-21H,5-7H2,1-4H3,(H,17,22)/t8-,9+,10+,11+,12-,13+,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.49 g/mol  logS: -1.2397  SlogP: -1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222703  Sterimol/B1: 3.72412  Sterimol/B2: 4.1279  Sterimol/B3: 5.45737
  Sterimol/B4: 7.44168  Sterimol/L: 13.9096 
 
 Surface and Volume Properties
  Accessible surface: 599.24  Positive charged surface: 474.7  Negative charged surface: 124.54  Volume: 352.875
  Hydrophobic surface: 442.991  Hydrophilic surface: 156.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03506889
PUBCHEM-ZINC06036928