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ASINEX-ZINC00813419

 MMsINC code: MMs00176483
Type: Neutral
Formula: C14H14N4S2
SMILES:   s1c(-c2nc(sc2)NCc2ccccc2)c(nc1N)C
InChI:   InChI=1/C14H14N4S2/c1-9-12(20-13(15)17-9)11-8-19-14(18-11)16-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -4.29023  SlogP: 4.03572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418614  Sterimol/B1: 2.38606  Sterimol/B2: 3.61683  Sterimol/B3: 3.6189
  Sterimol/B4: 6.85133  Sterimol/L: 17.6433 
 
 Surface and Volume Properties
  Accessible surface: 542.466  Positive charged surface: 311.308  Negative charged surface: 231.158  Volume: 277.75
  Hydrophobic surface: 403.18  Hydrophilic surface: 139.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.