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ENAMINE-ZINC03195610

 MMsINC code: MMs01302796
Type: Neutral
Formula: C16H12N6OS
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1nc[nH]n1)-c1ccccc1
InChI:   InChI=1/C16H12N6OS/c23-15(19-16-17-10-18-20-16)12-9-22(11-5-2-1-3-6-11)21-14(12)13-7-4-8-24-13/h1-10H,(H2,17,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.379 g/mol  logS: -4.72675  SlogP: 2.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728331  Sterimol/B1: 2.57584  Sterimol/B2: 3.12378  Sterimol/B3: 4.24618
  Sterimol/B4: 8.74982  Sterimol/L: 16.1122 
 
 Surface and Volume Properties
  Accessible surface: 573.352  Positive charged surface: 310.192  Negative charged surface: 263.16  Volume: 299.875
  Hydrophobic surface: 419.775  Hydrophilic surface: 153.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.