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NCID-ZINC04958249

 MMsINC code: MMs02418455
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(=O)(Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c1-10-7-8-11(15(16)17)9-13(10)14-19(18)12-5-3-2-4-6-12/h2-9,14H,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.1469  SlogP: 3.03792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620133  Sterimol/B1: 2.30613  Sterimol/B2: 2.87816  Sterimol/B3: 4.23098
  Sterimol/B4: 7.77304  Sterimol/L: 14.9481 
 
 Surface and Volume Properties
  Accessible surface: 481.387  Positive charged surface: 223.57  Negative charged surface: 257.817  Volume: 243.625
  Hydrophobic surface: 352.775  Hydrophilic surface: 128.612
 
 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.