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PUBCHEM-ZINC02796120

 MMsINC code: MMs02928907
Type: Neutral
Formula: C16H12N4OS
SMILES:   s1ccnc1NC(=O)c1ccccc1\N=C\c1ccncc1
InChI:   InChI=1/C16H12N4OS/c21-15(20-16-18-9-10-22-16)13-3-1-2-4-14(13)19-11-12-5-7-17-8-6-12/h1-11H,(H,18,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -3.49284  SlogP: 3.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383118  Sterimol/B1: 2.58932  Sterimol/B2: 3.1072  Sterimol/B3: 3.19915
  Sterimol/B4: 10.0279  Sterimol/L: 15.265 
 
 Surface and Volume Properties
  Accessible surface: 542.441  Positive charged surface: 345.085  Negative charged surface: 197.355  Volume: 282.75
  Hydrophobic surface: 454.908  Hydrophilic surface: 87.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.