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ENAMINE-ZINC03187886

 MMsINC code: MMs01300037
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccccc1C(OC)=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H24N2O5S/c1-17-11-13-20(14-12-17)33(30,31)27-16-19-8-4-3-7-18(19)15-23(27)24(28)26-22-10-6-5-9-21(22)25(29)32-2/h3-14,23H,15-16H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -6.10229  SlogP: 3.80229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214577  Sterimol/B1: 2.3104  Sterimol/B2: 4.18302  Sterimol/B3: 5.36804
  Sterimol/B4: 10.2196  Sterimol/L: 15.8451 
 
 Surface and Volume Properties
  Accessible surface: 714.105  Positive charged surface: 441.746  Negative charged surface: 272.359  Volume: 423.25
  Hydrophobic surface: 638.127  Hydrophilic surface: 75.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.