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PUBCHEM-ZINC05391045

MMsINC code: MMs03255916

Type: Neutral
Formula: C20H15N3O3S
SMILES:   S1c2c(N(c3c1cccc3)CC(=O)Nc1cc([N+](=O)[O-])ccc1)cccc2
InChI:   InChI=1/C20H15N3O3S/c24-20(21-14-6-5-7-15(12-14)23(25)26)13-22-16-8-1-3-10-18(16)27-19-11-4-2-9-17(19)22/h1-12H,13H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -6.52686  SlogP: 4.8362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815986  Sterimol/B1: 2.77447  Sterimol/B2: 3.7342  Sterimol/B3: 3.99481
  Sterimol/B4: 9.50754  Sterimol/L: 16.3767 
 
 Surface and Volume Properties
  Accessible surface: 595.988  Positive charged surface: 282.031  Negative charged surface: 313.957  Volume: 334
  Hydrophobic surface: 442.907  Hydrophilic surface: 153.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.