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ENAMINE-ZINC03272760

 MMsINC code: MMs01343515
Type: Neutral
Formula: C23H22N2O4S2
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C23H22N2O4S2/c1-4-29-23(26)20-18(16-11-9-15(10-12-16)14(2)3)13-30-22(20)24-21-17-7-5-6-8-19(17)31(27,28)25-21/h5-14H,4H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=94.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -8.45578  SlogP: 5.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425911  Sterimol/B1: 2.21684  Sterimol/B2: 2.50662  Sterimol/B3: 4.92349
  Sterimol/B4: 9.29625  Sterimol/L: 19.8076 
 
 Surface and Volume Properties
  Accessible surface: 722.846  Positive charged surface: 382.211  Negative charged surface: 340.635  Volume: 408.75
  Hydrophobic surface: 535.327  Hydrophilic surface: 187.519
 
 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.