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ENAMINE-ZINC01470058

MMsINC code: MMs01241558

Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccccc1)cc(OC)cc2
InChI:   InChI=1/C20H19ClN2O2S/c1-25-15-7-8-16-17(13-15)26-19(18(16)21)20(24)23-11-9-22(10-12-23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -5.73363  SlogP: 4.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443808  Sterimol/B1: 3.50165  Sterimol/B2: 3.63558  Sterimol/B3: 4.53643
  Sterimol/B4: 6.65245  Sterimol/L: 19.3565 
 
 Surface and Volume Properties
  Accessible surface: 618.007  Positive charged surface: 367.965  Negative charged surface: 245.001  Volume: 350
  Hydrophobic surface: 569.084  Hydrophilic surface: 48.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.