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ENAMINE-ZINC06589465

 MMsINC code: MMs01680540
Type: Neutral
Formula: C16H10ClNO2S2
SMILES:   Clc1ccc(cc1)C(=O)\C=C/1\S\C(=C/c2ccsc2)\C(=O)N\1
InChI:   InChI=1/C16H10ClNO2S2/c17-12-3-1-11(2-4-12)13(19)8-15-18-16(20)14(22-15)7-10-5-6-21-9-10/h1-9H,(H,18,20)/b14-7+,15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -5.76201  SlogP: 4.3297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00923516  Sterimol/B1: 2.44664  Sterimol/B2: 2.63585  Sterimol/B3: 3.1877
  Sterimol/B4: 5.5564  Sterimol/L: 19.6596 
 
 Surface and Volume Properties
  Accessible surface: 546.387  Positive charged surface: 203.695  Negative charged surface: 342.692  Volume: 291.75
  Hydrophobic surface: 424.971  Hydrophilic surface: 121.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01680541
ENAMINE-ZINC06589465