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CHEMBRIDGE-ZINC00942181

 MMsINC code: MMs00646459
Type: Neutral
Formula: C18H15N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc([N+](=O)[O-])ccc1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-4-2-5-13(8-12)9-16-11-19-18(25-16)20-17(22)14-6-3-7-15(10-14)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -6.04624  SlogP: 4.20279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591228  Sterimol/B1: 2.60832  Sterimol/B2: 3.04362  Sterimol/B3: 5.05926
  Sterimol/B4: 6.37133  Sterimol/L: 18.7451 
 
 Surface and Volume Properties
  Accessible surface: 604.054  Positive charged surface: 302.541  Negative charged surface: 301.513  Volume: 317.25
  Hydrophobic surface: 459.874  Hydrophilic surface: 144.18
 
 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.