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CHEMDIV-ZINC06697405

 MMsINC code: MMs00999165
Type: Ionized
Formula: C18H18ClN4OS+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C)ccc1
InChI:   InChI=1/C18H17ClN4OS/c1-23-6-5-14-10(9-23)7-13-15(20)16(25-18(13)22-14)17(24)21-12-4-2-3-11(19)8-12/h2-4,7-8H,5-6,9,20H2,1H3,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.888 g/mol  logS: -5.1536  SlogP: 2.62137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807679  Sterimol/B1: 2.59618  Sterimol/B2: 2.99793  Sterimol/B3: 4.39293
  Sterimol/B4: 4.70978  Sterimol/L: 19.7887 
 
 Surface and Volume Properties
  Accessible surface: 609.079  Positive charged surface: 363.686  Negative charged surface: 239.677  Volume: 334.25
  Hydrophobic surface: 464.026  Hydrophilic surface: 145.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00999164
CHEMDIV-ZINC06697405