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PUBCHEM-ZINC06919713

 MMsINC code: MMs03902780
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1cc2CCCc2cc1
InChI:   InChI=1/C15H14N2O4S/c18-17(19)14-6-2-5-13(10-14)16-22(20,21)15-8-7-11-3-1-4-12(11)9-15/h2,5-10,16H,1,3-4H2

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Potential Energy
Epot(MMFF94)=60.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -5.19797  SlogP: 2.88424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225069  Sterimol/B1: 2.48583  Sterimol/B2: 4.05566  Sterimol/B3: 6.47112
  Sterimol/B4: 6.7387  Sterimol/L: 12.3111 
 
 Surface and Volume Properties
  Accessible surface: 516.074  Positive charged surface: 259.363  Negative charged surface: 256.712  Volume: 272.375
  Hydrophobic surface: 352.865  Hydrophilic surface: 163.209
 
 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.