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PUBCHEM-ZINC00563309

 MMsINC code: MMs02704311
Type: Neutral
Formula: C13H16N2O2S
SMILES:   s1ccnc1NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H16N2O2S/c1-16-11-4-3-10(9-12(11)17-2)5-6-14-13-15-7-8-18-13/h3-4,7-9H,5-6H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -2.58284  SlogP: 2.81487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815125  Sterimol/B1: 2.18528  Sterimol/B2: 3.24981  Sterimol/B3: 4.47886
  Sterimol/B4: 7.30014  Sterimol/L: 16.4335 
 
 Surface and Volume Properties
  Accessible surface: 514.58  Positive charged surface: 373.95  Negative charged surface: 140.63  Volume: 252.75
  Hydrophobic surface: 444.807  Hydrophilic surface: 69.773
 
 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.