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MAYBRIDGE-ZINC01033619

 MMsINC code: MMs02150382
Type: Neutral
Formula: C17H20ClNO4S2
SMILES:   Clc1cc2c(sc(S(=O)(=O)N3CCC(CC3)C(OCC)=O)c2C)cc1
InChI:   InChI=1/C17H20ClNO4S2/c1-3-23-16(20)12-6-8-19(9-7-12)25(21,22)17-11(2)14-10-13(18)4-5-15(14)24-17/h4-5,10,12H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.935 g/mol  logS: -5.04913  SlogP: 3.82692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605194  Sterimol/B1: 2.63064  Sterimol/B2: 2.8369  Sterimol/B3: 5.343
  Sterimol/B4: 5.84389  Sterimol/L: 19.3535 
 
 Surface and Volume Properties
  Accessible surface: 629.907  Positive charged surface: 338.445  Negative charged surface: 284.953  Volume: 344.625
  Hydrophobic surface: 524.417  Hydrophilic surface: 105.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.