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CHEMDIV-ZINC06746898

 MMsINC code: MMs01009609
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H17N5O2S/c26-28(27,19-13-11-18(12-14-19)25-15-21-23-24-25)22-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,20,22H

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Potential Energy
Epot(MMFF94)=64.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -4.42711  SlogP: 2.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1839  Sterimol/B1: 2.36164  Sterimol/B2: 3.34157  Sterimol/B3: 6.02973
  Sterimol/B4: 8.79777  Sterimol/L: 16.4859 
 
 Surface and Volume Properties
  Accessible surface: 621.44  Positive charged surface: 276.584  Negative charged surface: 311.295  Volume: 352.5
  Hydrophobic surface: 508.131  Hydrophilic surface: 113.309
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.