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PUBCHEM-ZINC03662256

 MMsINC code: MMs03036199
Type: Ionized
Formula: C19H27ClN3OS+
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+](CC)CC)cc1
InChI:   InChI=1/C19H26ClN3OS/c1-3-22(4-2)12-6-13-23(15-18-7-5-14-24-18)19(25)21-17-10-8-16(20)9-11-17/h5,7-11,14H,3-4,6,12-13,15H2,1-2H3,(H,21,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.964 g/mol  logS: -5.75923  SlogP: 3.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106007  Sterimol/B1: 2.16341  Sterimol/B2: 2.72253  Sterimol/B3: 6.06795
  Sterimol/B4: 9.15127  Sterimol/L: 17.9388 
 
 Surface and Volume Properties
  Accessible surface: 679.948  Positive charged surface: 383.304  Negative charged surface: 296.645  Volume: 382.5
  Hydrophobic surface: 546.638  Hydrophilic surface: 133.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03036198
PUBCHEM-ZINC03662256