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NCID-ZINC01745984

 MMsINC code: MMs02360711
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NCc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O4S/c1-11-2-8-14(9-3-11)21(19,20)15-10-12-4-6-13(7-5-12)16(17)18/h2-9,15H,10H2,1H3

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Potential Energy
Epot(MMFF94)=37.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.25491  SlogP: 2.64812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745978  Sterimol/B1: 2.57744  Sterimol/B2: 3.20516  Sterimol/B3: 4.45142
  Sterimol/B4: 6.37294  Sterimol/L: 17.0338 
 
 Surface and Volume Properties
  Accessible surface: 528.976  Positive charged surface: 240.496  Negative charged surface: 288.48  Volume: 266.875
  Hydrophobic surface: 362.397  Hydrophilic surface: 166.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.