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ASINEX-ZINC04980294

 MMsINC code: MMs00420948
Type: Neutral
Formula: C16H22N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCCC[NH+](C)C)C)c1
InChI:   InChI=1/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.453 g/mol  logS: -3.1253  SlogP: 1.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250666  Sterimol/B1: 1.969  Sterimol/B2: 3.20322  Sterimol/B3: 3.21854
  Sterimol/B4: 11.7927  Sterimol/L: 16.5122 
 
 Surface and Volume Properties
  Accessible surface: 613.106  Positive charged surface: 422.258  Negative charged surface: 190.848  Volume: 319
  Hydrophobic surface: 504.582  Hydrophilic surface: 108.524
 
 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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Ions/Tautomers related molecules


MMs00420949
ASINEX-ZINC04980294