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IBS-ZINC06672709

 MMsINC code: MMs01966068
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(=O)(=O)(\C(=C/N1CCN(CC1)c1ccccc1)\C#N)c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O3S/c1-26-18-7-9-19(10-8-18)27(24,25)20(15-21)16-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-10,16H,11-14H2,1H3/b20-16+

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Potential Energy
Epot(MMFF94)=188.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.05992  SlogP: 2.65608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425884  Sterimol/B1: 2.06016  Sterimol/B2: 2.75583  Sterimol/B3: 5.62434
  Sterimol/B4: 5.88999  Sterimol/L: 20.6329 
 
 Surface and Volume Properties
  Accessible surface: 639.415  Positive charged surface: 387.025  Negative charged surface: 252.389  Volume: 353.625
  Hydrophobic surface: 502.324  Hydrophilic surface: 137.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.