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ASINEX-ZINC03672074

 MMsINC code: MMs00289791
Type: Ionized
Formula: C15H18ClN4OS+
SMILES:   Clc1ccc(N2CC[NH+](CC2)CC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C15H17ClN4OS/c16-12-1-3-13(4-2-12)20-8-6-19(7-9-20)11-14(21)18-15-17-5-10-22-15/h1-5,10H,6-9,11H2,(H,17,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.855 g/mol  logS: -3.53672  SlogP: 1.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460025  Sterimol/B1: 2.68932  Sterimol/B2: 2.89647  Sterimol/B3: 4.07345
  Sterimol/B4: 5.39732  Sterimol/L: 20.1801 
 
 Surface and Volume Properties
  Accessible surface: 576.858  Positive charged surface: 352.479  Negative charged surface: 224.379  Volume: 306.875
  Hydrophobic surface: 474.388  Hydrophilic surface: 102.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00289790
ASINEX-ZINC03672074