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CHEMDIV-ZINC06746833

 MMsINC code: MMs01009572
Type: Neutral
Formula: C19H18N6O3S
SMILES:   S(=O)(=O)(N1CCC(Oc2ccc(-n3nnnc3)cc2)CC1)c1ccccc1C#N
InChI:   InChI=1/C19H18N6O3S/c20-13-15-3-1-2-4-19(15)29(26,27)24-11-9-18(10-12-24)28-17-7-5-16(6-8-17)25-14-21-22-23-25/h1-8,14,18H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.458 g/mol  logS: -3.71492  SlogP: 1.76608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987461  Sterimol/B1: 2.49427  Sterimol/B2: 3.54632  Sterimol/B3: 5.66758
  Sterimol/B4: 6.63921  Sterimol/L: 17.7414 
 
 Surface and Volume Properties
  Accessible surface: 610.85  Positive charged surface: 304.905  Negative charged surface: 272.047  Volume: 355.875
  Hydrophobic surface: 460.252  Hydrophilic surface: 150.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.