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CHEMDIV-ZINC00945484

 MMsINC code: MMs00859752
Type: Neutral
Formula: C20H15ClN4O3S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)Nc3nc(ccn3)C)cc1)cccc2
InChI:   InChI=1/C20H15ClN4O3S2/c1-12-10-11-22-20(23-12)25-30(27,28)14-8-6-13(7-9-14)24-19(26)18-17(21)15-4-2-3-5-16(15)29-18/h2-11H,1H3,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=33.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.95 g/mol  logS: -7.22234  SlogP: 4.70622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457159  Sterimol/B1: 2.39034  Sterimol/B2: 2.49263  Sterimol/B3: 5.56756
  Sterimol/B4: 8.77444  Sterimol/L: 19.0574 
 
 Surface and Volume Properties
  Accessible surface: 678.577  Positive charged surface: 327.822  Negative charged surface: 345.631  Volume: 379.75
  Hydrophobic surface: 540.684  Hydrophilic surface: 137.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.