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CHEMDIV-ZINC03896333

 MMsINC code: MMs00917831
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCOCC
InChI:   InChI=1/C19H20N2O2S/c1-2-23-11-6-10-20-19(22)15-13-17(18-9-5-12-24-18)21-16-8-4-3-7-14(15)16/h3-5,7-9,12-13H,2,6,10-11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.8089  SlogP: 4.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898793  Sterimol/B1: 2.42284  Sterimol/B2: 2.63585  Sterimol/B3: 6.36315
  Sterimol/B4: 7.59303  Sterimol/L: 18.0801 
 
 Surface and Volume Properties
  Accessible surface: 640.181  Positive charged surface: 387.772  Negative charged surface: 247.005  Volume: 330
  Hydrophobic surface: 553.656  Hydrophilic surface: 86.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.