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PUBCHEM-ZINC01056418

 MMsINC code: MMs02761916
Type: Neutral
Formula: C16H12N4O3S2
SMILES:   s1cccc1C1CC(=CC(=O)C1n1nc([N+](=O)[O-])nc1)c1sccc1
InChI:   InChI=1/C16H12N4O3S2/c21-12-8-10(13-3-1-5-24-13)7-11(14-4-2-6-25-14)15(12)19-9-17-16(18-19)20(22)23/h1-6,8-9,11,15H,7H2/t11-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.429 g/mol  logS: -5.23205  SlogP: 3.7861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157602  Sterimol/B1: 2.43039  Sterimol/B2: 3.17019  Sterimol/B3: 5.40843
  Sterimol/B4: 8.71113  Sterimol/L: 14.6863 
 
 Surface and Volume Properties
  Accessible surface: 549.288  Positive charged surface: 219.197  Negative charged surface: 330.092  Volume: 306.875
  Hydrophobic surface: 385.3  Hydrophilic surface: 163.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.