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ASINEX-ZINC00814597

 MMsINC code: MMs00177737
Type: Neutral
Formula: C16H21ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CC2)ccc1OC
InChI:   InChI=1/C16H21ClN2O4S/c1-23-15-5-4-13(10-14(15)17)24(21,22)19-8-6-11(7-9-19)16(20)18-12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.873 g/mol  logS: -3.11692  SlogP: 2.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130706  Sterimol/B1: 2.37008  Sterimol/B2: 3.87679  Sterimol/B3: 5.22688
  Sterimol/B4: 8.90404  Sterimol/L: 15.0295 
 
 Surface and Volume Properties
  Accessible surface: 603.568  Positive charged surface: 372.077  Negative charged surface: 231.491  Volume: 329.5
  Hydrophobic surface: 459.458  Hydrophilic surface: 144.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.