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PUBCHEM-ZINC03159360

 MMsINC code: MMs03003003
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S(=O)(=O)(CCC#N)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C10H10N2O4S/c1-8-3-4-9(7-10(8)12(13)14)17(15,16)6-2-5-11/h3-4,7H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.73556  SlogP: 1.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868799  Sterimol/B1: 3.50239  Sterimol/B2: 3.6157  Sterimol/B3: 4.34625
  Sterimol/B4: 5.39152  Sterimol/L: 13.6118 
 
 Surface and Volume Properties
  Accessible surface: 442.267  Positive charged surface: 199.029  Negative charged surface: 243.238  Volume: 211.375
  Hydrophobic surface: 230.816  Hydrophilic surface: 211.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.