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ENAMINE-ZINC06589465

 MMsINC code: MMs01680541
Type: Tautomer
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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Potential Energy
Epot(MMFF94)=83.6549 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: 0.00883583  Sterimol/B1: 2.48496  Sterimol/B2: 2.72111  Sterimol/B3: 2.84628
  Sterimol/B4: 5.05176  Sterimol/L: 19.8154 
 
 Surface and Volume Properties
  Accessible surface: 547.821  Positive charged surface: 215.793  Negative charged surface: 332.028  Volume: 289.75
  Hydrophobic surface: 425.94  Hydrophilic surface: 121.881
 
 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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Parent related molecule:


MMs01680540
ENAMINE-ZINC06589465