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CHEMBRIDGE-ZINC00049305

 MMsINC code: MMs00584957
Type: Neutral
Formula: C13H11N3OS
SMILES:   S=C1NC(=C(C#N)C(=O)N1)c1ccc(cc1)CC
InChI:   InChI=1/C13H11N3OS/c1-2-8-3-5-9(6-4-8)11-10(7-14)12(17)16-13(18)15-11/h3-6H,2H2,1H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -5.09081  SlogP: 1.48795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537495  Sterimol/B1: 2.43601  Sterimol/B2: 3.76975  Sterimol/B3: 4.78458
  Sterimol/B4: 5.30598  Sterimol/L: 14.2797 
 
 Surface and Volume Properties
  Accessible surface: 469.996  Positive charged surface: 236.241  Negative charged surface: 233.754  Volume: 237
  Hydrophobic surface: 213.501  Hydrophilic surface: 256.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.