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ENAMINE-ZINC04475863

 MMsINC code: MMs01540120
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(C)c1ccccc1
InChI:   InChI=1/C20H17N3O2S/c1-20(15-10-6-3-7-11-15)18(24)23(19(25)22-20)12-16-13-26-17(21-16)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,22,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=59.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.60571  SlogP: 4.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149101  Sterimol/B1: 2.34175  Sterimol/B2: 5.24678  Sterimol/B3: 5.61168
  Sterimol/B4: 6.30498  Sterimol/L: 14.5165 
 
 Surface and Volume Properties
  Accessible surface: 597.407  Positive charged surface: 319.512  Negative charged surface: 277.895  Volume: 336.75
  Hydrophobic surface: 485.639  Hydrophilic surface: 111.768
 
 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.