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PUBCHEM-ZINC03676117

 MMsINC code: MMs03038556
Type: Neutral
Formula: C18H17ClN2O3S2
SMILES:   Clc1sc(cc1)-c1[nH]c2c(cc(S(=O)(=O)N3CCCCC3)cc2)c1C=O
InChI:   InChI=1/C18H17ClN2O3S2/c19-17-7-6-16(25-17)18-14(11-22)13-10-12(4-5-15(13)20-18)26(23,24)21-8-2-1-3-9-21/h4-7,10-11,20H,1-3,8-9H2

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Potential Energy
Epot(MMFF94)=47.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.93 g/mol  logS: -5.41188  SlogP: 4.5369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061806  Sterimol/B1: 2.82252  Sterimol/B2: 3.46744  Sterimol/B3: 4.51401
  Sterimol/B4: 6.42453  Sterimol/L: 19.0292 
 
 Surface and Volume Properties
  Accessible surface: 614.171  Positive charged surface: 318.055  Negative charged surface: 290.306  Volume: 345.375
  Hydrophobic surface: 496.834  Hydrophilic surface: 117.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.