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NCID-ZINC01758152

 MMsINC code: MMs02365818
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H13NO4S/c1-11-7-8-13(9-14(11)15(16)17)20(18,19)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=80.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -4.24417  SlogP: 3.14352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298612  Sterimol/B1: 2.28208  Sterimol/B2: 3.51916  Sterimol/B3: 3.89873
  Sterimol/B4: 5.36011  Sterimol/L: 15.5525 
 
 Surface and Volume Properties
  Accessible surface: 493.52  Positive charged surface: 228.792  Negative charged surface: 264.729  Volume: 254.25
  Hydrophobic surface: 369.778  Hydrophilic surface: 123.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.