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ENAMINE-ZINC03291185

MMsINC code: MMs01353404

Type: Neutral
Formula: C25H25NO3S
SMILES:   S(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H25NO3S/c1-18-13-14-19(2)22(15-18)30-17-24(28)29-16-23(27)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,25H,16-17H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=101.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -7.15721  SlogP: 4.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616113  Sterimol/B1: 2.85335  Sterimol/B2: 3.43496  Sterimol/B3: 6.81391
  Sterimol/B4: 7.32658  Sterimol/L: 20.6203 
 
 Surface and Volume Properties
  Accessible surface: 752.967  Positive charged surface: 432.399  Negative charged surface: 320.568  Volume: 413
  Hydrophobic surface: 651.742  Hydrophilic surface: 101.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.