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ENAMINE-ZINC06087437

 MMsINC code: MMs01655742
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1C(CCCC1C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-14-7-9-17(10-8-14)18-12-28-21-20(18)22(27)24(13-23-21)11-19(26)25-15(2)5-4-6-16(25)3/h7-10,12-13,15-16H,4-6,11H2,1-3H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=92.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.3222  SlogP: 4.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103951  Sterimol/B1: 2.16048  Sterimol/B2: 3.71625  Sterimol/B3: 5.1516
  Sterimol/B4: 10.1329  Sterimol/L: 15.3085 
 
 Surface and Volume Properties
  Accessible surface: 649.223  Positive charged surface: 404.921  Negative charged surface: 244.302  Volume: 378.25
  Hydrophobic surface: 547.513  Hydrophilic surface: 101.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.