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CHEMBRIDGE-ZINC01770544

 MMsINC code: MMs00695928
Type: Neutral
Formula: C18H22N2O6S2
SMILES:   S1CC(NC(=O)C1CC(=O)Nc1sc2c(CCCC2)c1C(OC)=O)C(OC)=O
InChI:   InChI=1/C18H22N2O6S2/c1-25-17(23)10-8-27-12(15(22)19-10)7-13(21)20-16-14(18(24)26-2)9-5-3-4-6-11(9)28-16/h10,12H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=104.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.514 g/mol  logS: -4.6259  SlogP: 1.51524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873003  Sterimol/B1: 1.98667  Sterimol/B2: 4.49016  Sterimol/B3: 5.1077
  Sterimol/B4: 9.3213  Sterimol/L: 18.0062 
 
 Surface and Volume Properties
  Accessible surface: 679.825  Positive charged surface: 492.52  Negative charged surface: 187.305  Volume: 365.25
  Hydrophobic surface: 504.535  Hydrophilic surface: 175.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.