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OTAVA-ZINC04980367

 MMsINC code: MMs02586341
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)c([N+](=O)[O-])ccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H15N3O5S/c1-12(22)19-13-8-10-14(11-9-13)27(25,26)20-17-6-2-5-16-15(17)4-3-7-18(16)21(23)24/h2-11,20H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -5.92428  SlogP: 3.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186875  Sterimol/B1: 3.07958  Sterimol/B2: 4.88261  Sterimol/B3: 4.99754
  Sterimol/B4: 7.84065  Sterimol/L: 15.8554 
 
 Surface and Volume Properties
  Accessible surface: 590.678  Positive charged surface: 270.339  Negative charged surface: 310.992  Volume: 323.375
  Hydrophobic surface: 387.148  Hydrophilic surface: 203.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.