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PUBCHEM-ZINC03647568

 MMsINC code: MMs03033201
Type: Neutral
Formula: C14H17N4OS+
SMILES:   s1c[n+](CC=2c3n(ccn3)C(=NC=2)C)c(C)c1CCO
InChI:   InChI=1/C14H17N4OS/c1-10-13(3-6-19)20-9-17(10)8-12-7-16-11(2)18-5-4-15-14(12)18/h4-5,7,9,19H,3,6,8H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -1.44132  SlogP: 1.66289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901542  Sterimol/B1: 2.33319  Sterimol/B2: 4.11969  Sterimol/B3: 4.74349
  Sterimol/B4: 5.83029  Sterimol/L: 15.9937 
 
 Surface and Volume Properties
  Accessible surface: 514.221  Positive charged surface: 363.633  Negative charged surface: 150.588  Volume: 272.5
  Hydrophobic surface: 394.043  Hydrophilic surface: 120.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.