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NIH-ZINC04891296

 MMsINC code: MMs02536150
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)NC(C(OC)=O)C)cc1C
InChI:   InChI=1/C17H23ClN2O5S/c1-10-9-15(11(2)8-13(10)18)26(23,24)20-7-5-6-14(20)16(21)19-12(3)17(22)25-4/h8-9,12,14H,5-7H2,1-4H3,(H,19,21)/t12-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -3.814  SlogP: 1.78764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120287  Sterimol/B1: 2.3878  Sterimol/B2: 4.12982  Sterimol/B3: 4.17834
  Sterimol/B4: 10.328  Sterimol/L: 15.3626 
 
 Surface and Volume Properties
  Accessible surface: 602.431  Positive charged surface: 370.451  Negative charged surface: 231.98  Volume: 349.625
  Hydrophobic surface: 485.874  Hydrophilic surface: 116.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.