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ENAMINE-ZINC04830407

MMsINC code: MMs01555269

Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1ccccc1C(NC(=O)CSc1[nH]c2cc(OCC)ccc2n1)C
InChI:   InChI=1/C19H20ClN3O2S/c1-3-25-13-8-9-16-17(10-13)23-19(22-16)26-11-18(24)21-12(2)14-6-4-5-7-15(14)20/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -6.80728  SlogP: 4.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018402  Sterimol/B1: 3.25759  Sterimol/B2: 3.81614  Sterimol/B3: 4.28351
  Sterimol/B4: 5.32417  Sterimol/L: 21.6811 
 
 Surface and Volume Properties
  Accessible surface: 673.4  Positive charged surface: 379.578  Negative charged surface: 293.822  Volume: 357.75
  Hydrophobic surface: 501.765  Hydrophilic surface: 171.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.