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ENAMINE-ZINC06112634

 MMsINC code: MMs01657209
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(CC(=O)c1ccc(cc1)CCCNC(=O)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H25N3O3S/c1-15-6-9-20(13-16(15)2)22-25-26-23(29-22)30-14-21(28)19-10-7-18(8-11-19)5-4-12-24-17(3)27/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=80.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -8.43887  SlogP: 4.39711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173258  Sterimol/B1: 3.47867  Sterimol/B2: 4.02077  Sterimol/B3: 4.35551
  Sterimol/B4: 6.26518  Sterimol/L: 25.4886 
 
 Surface and Volume Properties
  Accessible surface: 773.429  Positive charged surface: 440.773  Negative charged surface: 332.656  Volume: 409.125
  Hydrophobic surface: 573.495  Hydrophilic surface: 199.934
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.