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ENAMINE-ZINC05017412

 MMsINC code: MMs01575194
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)NC3CCC(CC3)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C22H25N3O2S/c1-14-8-10-17(11-9-14)24-18(26)12-25-13-23-21-20(22(25)27)19(15(2)28-21)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3,(H,24,26)/t14-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.84545  SlogP: 4.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628562  Sterimol/B1: 3.13218  Sterimol/B2: 4.14671  Sterimol/B3: 4.94317
  Sterimol/B4: 6.85025  Sterimol/L: 17.1437 
 
 Surface and Volume Properties
  Accessible surface: 667.505  Positive charged surface: 426.353  Negative charged surface: 241.152  Volume: 380.25
  Hydrophobic surface: 558.631  Hydrophilic surface: 108.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.