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ENAMINE-ZINC06582862

 MMsINC code: MMs01677271
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(CC(=O)NC(Cc1ccccc1)C(=O)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C22H23N3O3S/c1-14-9-15(2)11-18(10-14)21-24-25-22(28-21)29-13-20(27)23-19(16(3)26)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,23,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=86.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -8.26354  SlogP: 3.76201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526027  Sterimol/B1: 2.35011  Sterimol/B2: 4.2504  Sterimol/B3: 6.32155
  Sterimol/B4: 7.43224  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 724.059  Positive charged surface: 394.336  Negative charged surface: 329.723  Volume: 394.75
  Hydrophobic surface: 559.018  Hydrophilic surface: 165.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.