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PUBCHEM-ZINC01183195

 MMsINC code: MMs02784339
Type: Neutral
Formula: C18H12N4O3S
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H12N4O3S/c23-18(12-5-3-6-13(11-12)22(24)25)20-17-16(14-7-4-10-26-14)19-15-8-1-2-9-21(15)17/h1-11H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.385 g/mol  logS: -5.70493  SlogP: 4.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818829  Sterimol/B1: 2.84177  Sterimol/B2: 3.99917  Sterimol/B3: 4.22072
  Sterimol/B4: 10.2354  Sterimol/L: 15.6274 
 
 Surface and Volume Properties
  Accessible surface: 575.774  Positive charged surface: 246.89  Negative charged surface: 328.884  Volume: 315.5
  Hydrophobic surface: 443.366  Hydrophilic surface: 132.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.