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CHEMBRIDGE-ZINC04783861

 MMsINC code: MMs00786640
Type: Ionized
Formula: C16H24ClN2O2S+
SMILES:   Clc1ccc(SC(C(=O)NCCC[NH+]2CCOCC2)C)cc1
InChI:   InChI=1/C16H23ClN2O2S/c1-13(22-15-5-3-14(17)4-6-15)16(20)18-7-2-8-19-9-11-21-12-10-19/h3-6,13H,2,7-12H2,1H3,(H,18,20)/p+1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.899 g/mol  logS: -4.0071  SlogP: 1.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088597  Sterimol/B1: 2.02119  Sterimol/B2: 3.62479  Sterimol/B3: 4.17452
  Sterimol/B4: 9.99666  Sterimol/L: 15.4145 
 
 Surface and Volume Properties
  Accessible surface: 607.484  Positive charged surface: 405.493  Negative charged surface: 201.991  Volume: 330.125
  Hydrophobic surface: 491.57  Hydrophilic surface: 115.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00786639
CHEMBRIDGE-ZINC04783861