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ENAMINE-ZINC02364472

 MMsINC code: MMs01250342
Type: Neutral
Formula: C18H15ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)NCCN2C(=O)/C(/SC2=O)=C/c2ccccc2)cc1
InChI:   InChI=1/C18H15ClN2O4S2/c19-14-6-8-15(9-7-14)27(24,25)20-10-11-21-17(22)16(26-18(21)23)12-13-4-2-1-3-5-13/h1-9,12,20H,10-11H2/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.913 g/mol  logS: -5.35128  SlogP: 3.3548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727035  Sterimol/B1: 4.22949  Sterimol/B2: 4.39247  Sterimol/B3: 4.9642
  Sterimol/B4: 5.8602  Sterimol/L: 18.1004 
 
 Surface and Volume Properties
  Accessible surface: 643.502  Positive charged surface: 274.311  Negative charged surface: 369.191  Volume: 351
  Hydrophobic surface: 456.417  Hydrophilic surface: 187.085
 
 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.