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ENAMINE-ZINC05110784

 MMsINC code: MMs01587358
Type: Neutral
Formula: C16H17ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1sc(cc1)C
InChI:   InChI=1/C16H17ClN2O5S2/c1-10-4-7-14(25-10)16(21)24-9-15(20)18-13-8-11(5-6-12(13)17)26(22,23)19(2)3/h4-8H,9H2,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.906 g/mol  logS: -4.53095  SlogP: 2.75572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478841  Sterimol/B1: 2.28416  Sterimol/B2: 2.81263  Sterimol/B3: 4.68294
  Sterimol/B4: 9.15734  Sterimol/L: 17.8085 
 
 Surface and Volume Properties
  Accessible surface: 651.815  Positive charged surface: 352.809  Negative charged surface: 299.006  Volume: 344
  Hydrophobic surface: 518.205  Hydrophilic surface: 133.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.