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ENAMINE-ZINC05958941

 MMsINC code: MMs01648742
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C21H20N2O3S/c1-26-21(25)18(12-15-8-4-2-5-9-15)23-19(24)13-17-14-27-20(22-17)16-10-6-3-7-11-16/h2-11,14,18H,12-13H2,1H3,(H,23,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.53823  SlogP: 3.25304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741294  Sterimol/B1: 2.27056  Sterimol/B2: 3.94234  Sterimol/B3: 4.61298
  Sterimol/B4: 10.3479  Sterimol/L: 16.7841 
 
 Surface and Volume Properties
  Accessible surface: 675.117  Positive charged surface: 395.286  Negative charged surface: 279.831  Volume: 362.5
  Hydrophobic surface: 607.238  Hydrophilic surface: 67.879
 
 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.