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PUBCHEM-ZINC03709555

 MMsINC code: MMs03053407
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cc(nc1C(NC)C)-c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C20H22N2O2S/c1-14(21-2)20-22-17(13-25-20)16-9-10-18(19(11-16)23-3)24-12-15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.41788  SlogP: 5.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411456  Sterimol/B1: 2.21324  Sterimol/B2: 3.0618  Sterimol/B3: 5.2017
  Sterimol/B4: 7.12225  Sterimol/L: 20.1614 
 
 Surface and Volume Properties
  Accessible surface: 660.682  Positive charged surface: 434.578  Negative charged surface: 226.104  Volume: 351.875
  Hydrophobic surface: 599.188  Hydrophilic surface: 61.494
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03053408
PUBCHEM-ZINC03709555