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IFLAB-ZINC04134556

 MMsINC code: MMs02019457
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H14N2O5S/c1-2-21-13-8-6-11(7-9-13)15-22(19,20)14-5-3-4-12(10-14)16(17)18/h3-10,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=60.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.21454  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124405  Sterimol/B1: 3.35714  Sterimol/B2: 4.10686  Sterimol/B3: 4.26408
  Sterimol/B4: 6.02356  Sterimol/L: 15.4371 
 
 Surface and Volume Properties
  Accessible surface: 526.681  Positive charged surface: 266.494  Negative charged surface: 260.187  Volume: 272.875
  Hydrophobic surface: 333.764  Hydrophilic surface: 192.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.