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CHEMBRIDGE-ZINC00233675

 MMsINC code: MMs00597143
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(CC(=O)N\N=C(/C)\c1ccc(OC)cc1)c1ncccn1
InChI:   InChI=1/C15H16N4O2S/c1-11(12-4-6-13(21-2)7-5-12)18-19-14(20)10-22-15-16-8-3-9-17-15/h3-9H,10H2,1-2H3,(H,19,20)/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -4.44713  SlogP: 2.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246787  Sterimol/B1: 2.42257  Sterimol/B2: 2.67612  Sterimol/B3: 3.32569
  Sterimol/B4: 9.46722  Sterimol/L: 16.8265 
 
 Surface and Volume Properties
  Accessible surface: 583.223  Positive charged surface: 388.476  Negative charged surface: 194.747  Volume: 294.875
  Hydrophobic surface: 446.616  Hydrophilic surface: 136.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.