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IFLAB-ZINC04376749

 MMsINC code: MMs02050439
Type: Neutral
Formula: C16H12N4OS
SMILES:   S(Cc1ccccc1)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C16H12N4OS/c1-2-5-12(6-3-1)11-22-16-18-17-15-9-8-13(19-20(15)16)14-7-4-10-21-14/h1-10H,11H2

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Potential Energy
Epot(MMFF94)=69.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -5.78598  SlogP: 3.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400407  Sterimol/B1: 3.61696  Sterimol/B2: 3.6212  Sterimol/B3: 3.97412
  Sterimol/B4: 6.81022  Sterimol/L: 17.0354 
 
 Surface and Volume Properties
  Accessible surface: 555.282  Positive charged surface: 271.807  Negative charged surface: 283.476  Volume: 282.75
  Hydrophobic surface: 446.576  Hydrophilic surface: 108.706
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.