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ASINEX-ZINC02830105

 MMsINC code: MMs00278754
Type: Neutral
Formula: C17H18ClNO3S
SMILES:   Clc1c2c(sc1C(=O)N1CCC(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C17H18ClNO3S/c1-2-22-17(21)11-7-9-19(10-8-11)16(20)15-14(18)12-5-3-4-6-13(12)23-15/h3-6,11H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.854 g/mol  logS: -4.8569  SlogP: 3.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670513  Sterimol/B1: 2.20502  Sterimol/B2: 3.872  Sterimol/B3: 4.1378
  Sterimol/B4: 7.84444  Sterimol/L: 16.8407 
 
 Surface and Volume Properties
  Accessible surface: 585.474  Positive charged surface: 341.786  Negative charged surface: 237.433  Volume: 311.625
  Hydrophobic surface: 503.884  Hydrophilic surface: 81.59
 
 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.