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ENAMINE-ZINC06657536

 MMsINC code: MMs01694717
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)NC(Cc1ccccc1)C(=O)C)c1nccn1-c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O2S/c1-16-7-6-10-19(13-16)25-12-11-23-22(25)28-15-21(27)24-20(17(2)26)14-18-8-4-3-5-9-18/h3-13,20H,14-15H2,1-2H3,(H,24,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=102.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.14468  SlogP: 3.58929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118157  Sterimol/B1: 2.73169  Sterimol/B2: 5.18172  Sterimol/B3: 6.72276
  Sterimol/B4: 7.42691  Sterimol/L: 16.963 
 
 Surface and Volume Properties
  Accessible surface: 701.222  Positive charged surface: 412.926  Negative charged surface: 288.296  Volume: 386.125
  Hydrophobic surface: 582.586  Hydrophilic surface: 118.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.