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ENAMINE-ZINC02627735

 MMsINC code: MMs01260016
Type: Neutral
Formula: C20H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H26N2O2S/c1-15(2)16-5-7-17(8-6-16)20(23)21-14-18(19-4-3-13-25-19)22-9-11-24-12-10-22/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,21,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=135.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -4.79931  SlogP: 3.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858858  Sterimol/B1: 3.77938  Sterimol/B2: 3.81309  Sterimol/B3: 4.05118
  Sterimol/B4: 5.15291  Sterimol/L: 18.0232 
 
 Surface and Volume Properties
  Accessible surface: 622.957  Positive charged surface: 400.906  Negative charged surface: 222.051  Volume: 355.75
  Hydrophobic surface: 530.574  Hydrophilic surface: 92.383
 
 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


MMs01260017
ENAMINE-ZINC02627735