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NCID-ZINC05023307

 MMsINC code: MMs02429213
Type: Neutral
Formula: C24H22N2O6S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C24H22N2O6S/c27-23(32-21-13-11-20(12-14-21)26(29)30)22(17-33-16-19-9-5-2-6-10-19)25-24(28)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,28)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=115.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.514 g/mol  logS: -7.29834  SlogP: 5.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625789  Sterimol/B1: 2.67505  Sterimol/B2: 3.09162  Sterimol/B3: 4.47271
  Sterimol/B4: 13.1278  Sterimol/L: 18.8602 
 
 Surface and Volume Properties
  Accessible surface: 792.92  Positive charged surface: 427.637  Negative charged surface: 365.283  Volume: 424.5
  Hydrophobic surface: 614.441  Hydrophilic surface: 178.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.