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PUBCHEM-ZINC05170790

 MMsINC code: MMs03220010
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NCC(C)C)=O)cc1
InChI:   InChI=1/C17H23ClN2O5S/c1-12(2)10-19-16(21)11-25-17(22)15-4-3-9-20(15)26(23,24)14-7-5-13(18)6-8-14/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -3.8966  SlogP: 1.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572498  Sterimol/B1: 3.85924  Sterimol/B2: 4.04889  Sterimol/B3: 5.17091
  Sterimol/B4: 7.71291  Sterimol/L: 17.0021 
 
 Surface and Volume Properties
  Accessible surface: 649.674  Positive charged surface: 389.167  Negative charged surface: 260.507  Volume: 355.5
  Hydrophobic surface: 493.43  Hydrophilic surface: 156.244
 
 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.