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ENAMINE-ZINC06549504

 MMsINC code: MMs01670650
Type: Tautomer
Formula: C18H17ClN2O3S
SMILES:   Clc1cc2n(CCO)c(nc2cc1)CSc1cc2OCCOc2cc1
InChI:   InChI=1/C18H17ClN2O3S/c19-12-1-3-14-15(9-12)21(5-6-22)18(20-14)11-25-13-2-4-16-17(10-13)24-8-7-23-16/h1-4,9-10,22H,5-8,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -5.10106  SlogP: 4.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508131  Sterimol/B1: 2.92914  Sterimol/B2: 4.00049  Sterimol/B3: 4.68793
  Sterimol/B4: 6.40209  Sterimol/L: 19.4992 
 
 Surface and Volume Properties
  Accessible surface: 611.252  Positive charged surface: 359.748  Negative charged surface: 251.504  Volume: 332.625
  Hydrophobic surface: 485.144  Hydrophilic surface: 126.108
 
 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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Parent related molecule:


MMs01670649
ENAMINE-ZINC06549504