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ENAMINE-ZINC06657483

 MMsINC code: MMs01694656
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-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4592 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: 0.0808401  Sterimol/B1: 2.36454  Sterimol/B2: 5.57776  Sterimol/B3: 6.49926
  Sterimol/B4: 6.86248  Sterimol/L: 19.1325 
 
 Surface and Volume Properties
  Accessible surface: 711.576  Positive charged surface: 425.575  Negative charged surface: 286.001  Volume: 401.25
  Hydrophobic surface: 584.918  Hydrophilic surface: 126.658
 
 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.