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IFLAB-ZINC04337351

 MMsINC code: MMs02042981
Type: Neutral
Formula: C16H22ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1
InChI:   InChI=1/C16H22ClN3O5S/c1-11(2)9-18-15(21)16(22)19-10-14-20(7-8-25-14)26(23,24)13-5-3-12(17)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.887 g/mol  logS: -3.28083  SlogP: 0.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127862  Sterimol/B1: 3.02394  Sterimol/B2: 3.02633  Sterimol/B3: 4.38755
  Sterimol/B4: 7.35876  Sterimol/L: 15.2138 
 
 Surface and Volume Properties
  Accessible surface: 584.311  Positive charged surface: 349.094  Negative charged surface: 235.217  Volume: 350
  Hydrophobic surface: 413.137  Hydrophilic surface: 171.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.