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CHEMSTAR-ZINC03082377

 MMsINC code: MMs01083001
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc2c(cc1)cccc2)c1ccc(N)cc1
InChI:   InChI=1/C19H20N4O2S/c20-16-6-8-17(9-7-16)26(24,25)23-13-11-22(12-14-23)19-10-5-15-3-1-2-4-18(15)21-19/h1-10H,11-14,20H2

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Potential Energy
Epot(MMFF94)=122.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -3.78971  SlogP: 2.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14901  Sterimol/B1: 4.01903  Sterimol/B2: 4.05175  Sterimol/B3: 4.07258
  Sterimol/B4: 7.0324  Sterimol/L: 14.4759 
 
 Surface and Volume Properties
  Accessible surface: 602.035  Positive charged surface: 366.903  Negative charged surface: 229.596  Volume: 339.5
  Hydrophobic surface: 456.956  Hydrophilic surface: 145.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.