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ENAMINE-ZINC03371566

 MMsINC code: MMs01402168
Type: Neutral
Formula: C21H17ClN4O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)C)C(=O)Nc1ncc(cc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C21H17ClN4O3S2/c1-26(2)31(28,29)18-11-13(7-9-15(18)22)20(27)25-19-10-8-14(12-23-19)21-24-16-5-3-4-6-17(16)30-21/h3-12H,1-2H3,(H,23,25,27)

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Potential Energy
Epot(MMFF94)=89.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.977 g/mol  logS: -6.42661  SlogP: 4.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157713  Sterimol/B1: 3.18845  Sterimol/B2: 4.00441  Sterimol/B3: 4.35292
  Sterimol/B4: 5.81888  Sterimol/L: 22.6037 
 
 Surface and Volume Properties
  Accessible surface: 707.71  Positive charged surface: 395.428  Negative charged surface: 312.282  Volume: 398.375
  Hydrophobic surface: 572.648  Hydrophilic surface: 135.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.