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PUBCHEM-ZINC01286663

 MMsINC code: MMs02794625
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(CC(OCCc1ccccc1)=O)c1ncnc2c1CCC2
InChI:   InChI=1/C17H18N2O2S/c20-16(21-10-9-13-5-2-1-3-6-13)11-22-17-14-7-4-8-15(14)18-12-19-17/h1-3,5-6,12H,4,7-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.43153  SlogP: 2.84321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293775  Sterimol/B1: 2.89132  Sterimol/B2: 3.60958  Sterimol/B3: 3.67471
  Sterimol/B4: 5.97009  Sterimol/L: 19.6348 
 
 Surface and Volume Properties
  Accessible surface: 598.706  Positive charged surface: 395.623  Negative charged surface: 203.083  Volume: 299.875
  Hydrophobic surface: 468.683  Hydrophilic surface: 130.023
 
 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.