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PUBCHEM-ZINC06204783

 MMsINC code: MMs03612487
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NC(CCC)C
InChI:   InChI=1/C18H27ClN2O4S/c1-3-7-14(2)20-18(22)13-25-17-9-8-15(12-16(17)19)26(23,24)21-10-5-4-6-11-21/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -4.38124  SlogP: 3.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395862  Sterimol/B1: 2.351  Sterimol/B2: 3.75296  Sterimol/B3: 4.65994
  Sterimol/B4: 8.36334  Sterimol/L: 19.2797 
 
 Surface and Volume Properties
  Accessible surface: 685.415  Positive charged surface: 435.022  Negative charged surface: 250.393  Volume: 370.625
  Hydrophobic surface: 545.538  Hydrophilic surface: 139.877
 
 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.