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ENAMINE-ZINC03066268

 MMsINC code: MMs01289464
Type: Neutral
Formula: C15H13N5S2
SMILES:   s1cccc1-c1nn(cc1\C=N\NC(=S)N)-c1ccccc1
InChI:   InChI=1/C15H13N5S2/c16-15(21)18-17-9-11-10-20(12-5-2-1-3-6-12)19-14(11)13-7-4-8-22-13/h1-10H,(H3,16,18,21)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.436 g/mol  logS: -4.7426  SlogP: 2.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111908  Sterimol/B1: 2.64568  Sterimol/B2: 3.15191  Sterimol/B3: 6.10191
  Sterimol/B4: 7.83241  Sterimol/L: 15.6498 
 
 Surface and Volume Properties
  Accessible surface: 574.065  Positive charged surface: 263.164  Negative charged surface: 310.901  Volume: 298.75
  Hydrophobic surface: 362.751  Hydrophilic surface: 211.314
 
 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.