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ENAMINE-ZINC06657484

 MMsINC code: MMs01694657
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)NC(Cc1ccccc1)C(=O)C)c1ncc(n1CC)-c1ccccc1
InChI:   InChI=1/C23H25N3O2S/c1-3-26-21(19-12-8-5-9-13-19)15-24-23(26)29-16-22(28)25-20(17(2)27)14-18-10-6-4-7-11-18/h4-13,15,20H,3,14,16H2,1-2H3,(H,25,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.56929  SlogP: 4.24497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506866  Sterimol/B1: 2.8933  Sterimol/B2: 3.2667  Sterimol/B3: 4.75211
  Sterimol/B4: 8.59882  Sterimol/L: 19.0143 
 
 Surface and Volume Properties
  Accessible surface: 713.336  Positive charged surface: 422.84  Negative charged surface: 290.495  Volume: 400.5
  Hydrophobic surface: 588.133  Hydrophilic surface: 125.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.