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OTAVA-ZINC02848314

 MMsINC code: MMs02580173
Type: Ionized
Formula: C13H11N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H-,14,18,19)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -4.54249  SlogP: 2.15717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136117  Sterimol/B1: 2.81873  Sterimol/B2: 3.53384  Sterimol/B3: 4.88347
  Sterimol/B4: 5.22571  Sterimol/L: 15.3725 
 
 Surface and Volume Properties
  Accessible surface: 487.527  Positive charged surface: 196.413  Negative charged surface: 291.115  Volume: 249.375
  Hydrophobic surface: 303.208  Hydrophilic surface: 184.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02580172
OTAVA-ZINC02848314