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IFLAB-ZINC03027808

 MMsINC code: MMs02004908
Type: Neutral
Formula: C16H22ClN3O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCO)cc1
InChI:   InChI=1/C16H22ClN3O6S/c17-12-3-5-13(6-4-12)27(24,25)20-8-2-10-26-14(20)11-19-16(23)15(22)18-7-1-9-21/h3-6,14,21H,1-2,7-11H2,(H,18,22)(H,19,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=90.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.886 g/mol  logS: -2.75108  SlogP: -0.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952451  Sterimol/B1: 2.96344  Sterimol/B2: 4.70398  Sterimol/B3: 4.81181
  Sterimol/B4: 8.46186  Sterimol/L: 18.5054 
 
 Surface and Volume Properties
  Accessible surface: 648.965  Positive charged surface: 410.288  Negative charged surface: 238.677  Volume: 349.125
  Hydrophobic surface: 479.966  Hydrophilic surface: 168.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.