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PUBCHEM-ZINC06484119

 MMsINC code: MMs03760360
Type: Neutral
Formula: C16H19N3O3S
SMILES:   SC1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CN1CCOCC1
InChI:   InChI=1/C16H19N3O3S/c1-21-13-4-2-12(3-5-13)10-14-15(20)19(16(23)17-14)11-18-6-8-22-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,23)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.61698  SlogP: 1.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899144  Sterimol/B1: 2.78644  Sterimol/B2: 3.06417  Sterimol/B3: 4.31745
  Sterimol/B4: 7.85575  Sterimol/L: 15.3689 
 
 Surface and Volume Properties
  Accessible surface: 568.938  Positive charged surface: 411.071  Negative charged surface: 157.867  Volume: 306.75
  Hydrophobic surface: 457.246  Hydrophilic surface: 111.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.