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CHEMBRIDGE-ZINC00305160

 MMsINC code: MMs00604824
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCOCC1
InChI:   InChI=1/C13H18N2O3S/c1-16-11-7-10(8-12(9-11)17-2)14-13(19)15-3-5-18-6-4-15/h7-9H,3-6H2,1-2H3,(H,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -3.16802  SlogP: 1.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418381  Sterimol/B1: 2.39847  Sterimol/B2: 3.19124  Sterimol/B3: 3.73532
  Sterimol/B4: 7.0128  Sterimol/L: 14.478 
 
 Surface and Volume Properties
  Accessible surface: 510.005  Positive charged surface: 399.553  Negative charged surface: 110.452  Volume: 260.875
  Hydrophobic surface: 416.738  Hydrophilic surface: 93.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.