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ENAMINE-ZINC03194816

 MMsINC code: MMs01302571
Type: Neutral
Formula: C13H11N3O4S
SMILES:   S(Nc1cc([N+](=O)[O-])c(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O4S/c1-9-6-7-10(8-12(9)16(19)20)14-21-13-5-3-2-4-11(13)15(17)18/h2-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -5.66836  SlogP: 3.93062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492888  Sterimol/B1: 3.43501  Sterimol/B2: 3.51182  Sterimol/B3: 3.51355
  Sterimol/B4: 5.34117  Sterimol/L: 15.044 
 
 Surface and Volume Properties
  Accessible surface: 505.57  Positive charged surface: 211.084  Negative charged surface: 294.486  Volume: 256.875
  Hydrophobic surface: 348.861  Hydrophilic surface: 156.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.