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ENAMINE-ZINC06077354

 MMsINC code: MMs01652649
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1ccc(cc1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C24H23N3O2S/c1-3-16(2)17-9-11-19(12-10-17)27-21(28)13-29-23-22-20(18-7-5-4-6-8-18)14-30-24(22)26-15-25-23/h4-12,14-16H,3,13H2,1-2H3,(H,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -9.3567  SlogP: 5.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358688  Sterimol/B1: 2.51401  Sterimol/B2: 4.59023  Sterimol/B3: 4.72192
  Sterimol/B4: 6.93402  Sterimol/L: 19.5859 
 
 Surface and Volume Properties
  Accessible surface: 682.222  Positive charged surface: 426.335  Negative charged surface: 250.92  Volume: 401.75
  Hydrophobic surface: 541.002  Hydrophilic surface: 141.22
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.