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CHEMDIV-ZINC03006143

MMsINC code: MMs00900888

Type: Neutral
Formula: C14H20ClNO4S
SMILES:   Clc1ccc(cc1)CS(=O)(=O)CCC(=O)NCCCOC
InChI:   InChI=1/C14H20ClNO4S/c1-20-9-2-8-16-14(17)7-10-21(18,19)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.836 g/mol  logS: -2.6028  SlogP: 2.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251111  Sterimol/B1: 3.08774  Sterimol/B2: 3.47695  Sterimol/B3: 3.61951
  Sterimol/B4: 3.61999  Sterimol/L: 22.4035 
 
 Surface and Volume Properties
  Accessible surface: 606.361  Positive charged surface: 379.966  Negative charged surface: 226.395  Volume: 299.875
  Hydrophobic surface: 497.667  Hydrophilic surface: 108.694
 
 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.