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NCID-ZINC05048903

 MMsINC code: MMs02432911
Type: Neutral
Formula: C13H11NO3S
SMILES:   S(=O)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C13H11NO3S/c15-14(16)12-8-6-11(7-9-12)10-18(17)13-4-2-1-3-5-13/h1-9H,10H2/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -4.23318  SlogP: 3.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216456  Sterimol/B1: 2.51532  Sterimol/B2: 3.48245  Sterimol/B3: 3.61327
  Sterimol/B4: 3.65181  Sterimol/L: 15.8539 
 
 Surface and Volume Properties
  Accessible surface: 467.435  Positive charged surface: 219.343  Negative charged surface: 248.092  Volume: 231.875
  Hydrophobic surface: 346.862  Hydrophilic surface: 120.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.