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ENAMINE-ZINC06111313

 MMsINC code: MMs01656641
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)N1CCC(CC1)Cc1ccccc1)C2=O
InChI:   InChI=1/C23H25N3O2S/c27-20(25-11-9-17(10-12-25)13-16-5-2-1-3-6-16)14-26-15-24-22-21(23(26)28)18-7-4-8-19(18)29-22/h1-3,5-6,15,17H,4,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.35845  SlogP: 3.83361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584888  Sterimol/B1: 2.3673  Sterimol/B2: 3.26446  Sterimol/B3: 5.6244
  Sterimol/B4: 5.72884  Sterimol/L: 20.2949 
 
 Surface and Volume Properties
  Accessible surface: 684.702  Positive charged surface: 455.786  Negative charged surface: 228.916  Volume: 387.375
  Hydrophobic surface: 592.227  Hydrophilic surface: 92.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.