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ENAMINE-ZINC06087419

 MMsINC code: MMs01655733
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1CC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-3-17-6-4-5-11-25(17)19(26)12-24-14-23-21-20(22(24)27)18(13-28-21)16-9-7-15(2)8-10-16/h7-10,13-14,17H,3-6,11-12H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.19676  SlogP: 4.63022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17417  Sterimol/B1: 2.42941  Sterimol/B2: 4.9664  Sterimol/B3: 7.22101
  Sterimol/B4: 7.65794  Sterimol/L: 14.8821 
 
 Surface and Volume Properties
  Accessible surface: 655.845  Positive charged surface: 423.984  Negative charged surface: 231.862  Volume: 380
  Hydrophobic surface: 568.389  Hydrophilic surface: 87.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.