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NCID-ZINC01589391

 MMsINC code: MMs02244704
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(\C=C\c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChI:   InChI=1/C15H13NO4S/c17-16(18)15-8-6-13(7-9-15)10-11-21(19,20)12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+

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Potential Energy
Epot(MMFF94)=84.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -4.30031  SlogP: 3.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236792  Sterimol/B1: 2.76951  Sterimol/B2: 3.67879  Sterimol/B3: 3.86815
  Sterimol/B4: 3.9105  Sterimol/L: 18.3008 
 
 Surface and Volume Properties
  Accessible surface: 527.703  Positive charged surface: 226.089  Negative charged surface: 301.615  Volume: 267.875
  Hydrophobic surface: 392.335  Hydrophilic surface: 135.368
 
 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.