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ENAMINE-ZINC02628724

 MMsINC code: MMs01260730
Type: Neutral
Formula: C22H18ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)Nc1cc2sc(nc2cc1)C
InChI:   InChI=1/C22H18ClN3O3S2/c1-14-24-19-11-9-16(13-20(19)30-14)25-22(27)15-8-10-18(23)21(12-15)31(28,29)26(2)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=117.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.989 g/mol  logS: -6.50398  SlogP: 5.33552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518227  Sterimol/B1: 3.71763  Sterimol/B2: 3.87501  Sterimol/B3: 4.7283
  Sterimol/B4: 7.37566  Sterimol/L: 19.2527 
 
 Surface and Volume Properties
  Accessible surface: 697.215  Positive charged surface: 347.815  Negative charged surface: 349.399  Volume: 402.125
  Hydrophobic surface: 588.618  Hydrophilic surface: 108.597
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.