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ENAMINE-ZINC06087417

 MMsINC code: MMs01655732
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-/m1/s1

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Potential Energy
Epot(MMFF94)=89.5972 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: 0.146955  Sterimol/B1: 2.48624  Sterimol/B2: 3.81868  Sterimol/B3: 7.33129
  Sterimol/B4: 8.04446  Sterimol/L: 16.486 
 
 Surface and Volume Properties
  Accessible surface: 668.186  Positive charged surface: 425.738  Negative charged surface: 242.448  Volume: 378.75
  Hydrophobic surface: 579.767  Hydrophilic surface: 88.419
 
 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.