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ENAMINE-ZINC07007180

 MMsINC code: MMs01719860
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S(CC(=O)N(C)C)c1ccccc1C(OCc1ccccc1C#N)=O
InChI:   InChI=1/C19H18N2O3S/c1-21(2)18(22)13-25-17-10-6-5-9-16(17)19(23)24-12-15-8-4-3-7-14(15)11-20/h3-10H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.97342  SlogP: 3.36198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626627  Sterimol/B1: 2.37826  Sterimol/B2: 2.52345  Sterimol/B3: 3.78317
  Sterimol/B4: 8.46184  Sterimol/L: 19.1367 
 
 Surface and Volume Properties
  Accessible surface: 626.028  Positive charged surface: 377.914  Negative charged surface: 248.114  Volume: 336.75
  Hydrophobic surface: 470.013  Hydrophilic surface: 156.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.