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ASINEX-ZINC00753587

 MMsINC code: MMs00156828
Type: Neutral
Formula: C19H17ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C19H17ClN2O2S/c20-17-15-3-1-2-4-16(15)25-18(17)19(23)21-13-5-7-14(8-6-13)22-9-11-24-12-10-22/h1-8H,9-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.876 g/mol  logS: -5.9614  SlogP: 4.6436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189983  Sterimol/B1: 2.88412  Sterimol/B2: 3.5295  Sterimol/B3: 3.96694
  Sterimol/B4: 4.50603  Sterimol/L: 19.4738 
 
 Surface and Volume Properties
  Accessible surface: 602.354  Positive charged surface: 343.884  Negative charged surface: 252.489  Volume: 331.25
  Hydrophobic surface: 543.862  Hydrophilic surface: 58.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.