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PUBCHEM-ZINC00625007

 MMsINC code: MMs02715027
Type: Neutral
Formula: C16H12N6OS2
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CSc1ncnc2[nH]cnc12
InChI:   InChI=1/C16H12N6OS2/c23-14(22-16-17-5-6-24-16)11-3-1-10(2-4-11)7-25-15-12-13(19-8-18-12)20-9-21-15/h1-6,8-9H,7H2,(H,17,22,23)(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=70.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.445 g/mol  logS: -6.01386  SlogP: 3.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382088  Sterimol/B1: 2.62977  Sterimol/B2: 2.98116  Sterimol/B3: 4.67539
  Sterimol/B4: 6.02628  Sterimol/L: 20.6106 
 
 Surface and Volume Properties
  Accessible surface: 597.282  Positive charged surface: 378.604  Negative charged surface: 218.678  Volume: 314.75
  Hydrophobic surface: 382.753  Hydrophilic surface: 214.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.