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CHEMBRIDGE-ZINC00716956

 MMsINC code: MMs00641897
Type: Neutral
Formula: C25H19ClN4OS
SMILES:   Clc1ccccc1N1C(=Nc2c(cccc2)C1=O)CSc1nccn1Cc1ccccc1
InChI:   InChI=1/C25H19ClN4OS/c26-20-11-5-7-13-22(20)30-23(28-21-12-6-4-10-19(21)24(30)31)17-32-25-27-14-15-29(25)16-18-8-2-1-3-9-18/h1-15H,16-17H2

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Potential Energy
Epot(MMFF94)=114.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.973 g/mol  logS: -8.32722  SlogP: 6.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101532  Sterimol/B1: 2.44483  Sterimol/B2: 5.21942  Sterimol/B3: 6.24813
  Sterimol/B4: 8.82897  Sterimol/L: 15.9258 
 
 Surface and Volume Properties
  Accessible surface: 718.774  Positive charged surface: 389.061  Negative charged surface: 329.713  Volume: 422.625
  Hydrophobic surface: 632.144  Hydrophilic surface: 86.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.