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MAYBRIDGE-ZINC04323658

 MMsINC code: MMs02166065
Type: Neutral
Formula: C13H20N4S2
SMILES:   S(Cc1c(C)c(CSC(N)=N)c(cc1C)C)C(N)=N
InChI:   InChI=1/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.463 g/mol  logS: -5.80808  SlogP: 3.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701019  Sterimol/B1: 2.50267  Sterimol/B2: 2.78667  Sterimol/B3: 3.98131
  Sterimol/B4: 6.4477  Sterimol/L: 15.6003 
 
 Surface and Volume Properties
  Accessible surface: 536.352  Positive charged surface: 342.464  Negative charged surface: 193.888  Volume: 283.625
  Hydrophobic surface: 240.195  Hydrophilic surface: 296.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.