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NCID-ZINC01744186

 MMsINC code: MMs02360195
Type: Neutral
Formula: C12H16N6S2
SMILES:   S(SCCNc1ncccn1)CCNc1ncccn1
InChI:   InChI=1/C12H16N6S2/c1-3-13-11(14-4-1)17-7-9-19-20-10-8-18-12-15-5-2-6-16-12/h1-6H,7-10H2,(H,13,14,17)(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.434 g/mol  logS: -3.87702  SlogP: 2.172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329211  Sterimol/B1: 3.24537  Sterimol/B2: 3.45821  Sterimol/B3: 3.49969
  Sterimol/B4: 4.29667  Sterimol/L: 20.062 
 
 Surface and Volume Properties
  Accessible surface: 574.446  Positive charged surface: 424.423  Negative charged surface: 150.023  Volume: 282.125
  Hydrophobic surface: 393.618  Hydrophilic surface: 180.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.