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VITASM-ZINC04813857

 MMsINC code: MMs03965892
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCCCC)c(OC)cc1
InChI:   InChI=1/C18H27ClN2O4S/c1-3-4-5-10-20-18(22)14-7-6-11-21(13-14)26(23,24)17-12-15(19)8-9-16(17)25-2/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -4.12396  SlogP: 3.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401999  Sterimol/B1: 3.00439  Sterimol/B2: 4.85514  Sterimol/B3: 5.63835
  Sterimol/B4: 6.05301  Sterimol/L: 19.941 
 
 Surface and Volume Properties
  Accessible surface: 668.536  Positive charged surface: 434.672  Negative charged surface: 233.864  Volume: 370
  Hydrophobic surface: 554.832  Hydrophilic surface: 113.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.