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ENAMINE-ZINC03275040

 MMsINC code: MMs01344809
Type: Neutral
Formula: C25H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C25H22N2O5S2/c1-27(34(29,30)25-8-5-17-33-25)20-11-15-21(16-12-20)31-18-24(28)26-19-9-13-23(14-10-19)32-22-6-3-2-4-7-22/h2-17H,18H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=161.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.592 g/mol  logS: -6.91683  SlogP: 5.383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379302  Sterimol/B1: 2.35538  Sterimol/B2: 4.05899  Sterimol/B3: 4.19837
  Sterimol/B4: 7.82211  Sterimol/L: 23.5789 
 
 Surface and Volume Properties
  Accessible surface: 780.123  Positive charged surface: 409.462  Negative charged surface: 370.661  Volume: 439.5
  Hydrophobic surface: 669.82  Hydrophilic surface: 110.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.