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KEYORGANICS-ZINC01398552

 MMsINC code: MMs02104937
Type: Neutral
Formula: C13H10N4OS
SMILES:   S(C)c1nc2N=C(NC(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C13H10N4OS/c1-19-13-14-7-9-11(17-13)15-10(16-12(9)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -4.79661  SlogP: 2.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362097  Sterimol/B1: 2.3745  Sterimol/B2: 2.37549  Sterimol/B3: 3.38825
  Sterimol/B4: 6.072  Sterimol/L: 16.149 
 
 Surface and Volume Properties
  Accessible surface: 475.825  Positive charged surface: 263.299  Negative charged surface: 212.527  Volume: 242
  Hydrophobic surface: 311.196  Hydrophilic surface: 164.629
 
 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.