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ASINEX-ZINC04568607

 MMsINC code: MMs00352739
Type: Neutral
Formula: C15H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCCOC)cc1
InChI:   InChI=1/C15H21ClN2O4S/c1-22-10-8-17-15(19)12-3-2-9-18(11-12)23(20,21)14-6-4-13(16)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,17,19)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.862 g/mol  logS: -2.6568  SlogP: 1.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500109  Sterimol/B1: 3.25835  Sterimol/B2: 4.25869  Sterimol/B3: 4.72445
  Sterimol/B4: 4.89303  Sterimol/L: 19.1421 
 
 Surface and Volume Properties
  Accessible surface: 602.995  Positive charged surface: 382.002  Negative charged surface: 220.993  Volume: 317
  Hydrophobic surface: 504.918  Hydrophilic surface: 98.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.