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ASINEX-ZINC00903654

 MMsINC code: MMs00213788
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccc(SCC(=O)N\N=C\c2ccc(OC(C)C)cc2)cc1
InChI:   InChI=1/C18H19ClN2O2S/c1-13(2)23-16-7-3-14(4-8-16)11-20-21-18(22)12-24-17-9-5-15(19)6-10-17/h3-11,13H,12H2,1-2H3,(H,21,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -6.02508  SlogP: 4.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913977  Sterimol/B1: 2.21499  Sterimol/B2: 3.13823  Sterimol/B3: 4.2688
  Sterimol/B4: 4.72008  Sterimol/L: 23.4258 
 
 Surface and Volume Properties
  Accessible surface: 656.582  Positive charged surface: 349.977  Negative charged surface: 306.605  Volume: 340.25
  Hydrophobic surface: 493.317  Hydrophilic surface: 163.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.