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PUBCHEM-ZINC05671366

 MMsINC code: MMs03342354
Type: Neutral
Formula: C9H13N5S2
SMILES:   S(C)c1nc(NNC(=S)NCC=C)ccn1
InChI:   InChI=1/C9H13N5S2/c1-3-5-10-8(15)14-13-7-4-6-11-9(12-7)16-2/h3-4,6H,1,5H2,2H3,(H2,10,14,15)(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.37 g/mol  logS: -3.49404  SlogP: 1.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152351  Sterimol/B1: 2.70058  Sterimol/B2: 2.75318  Sterimol/B3: 4.68116
  Sterimol/B4: 5.18844  Sterimol/L: 16.4543 
 
 Surface and Volume Properties
  Accessible surface: 496.407  Positive charged surface: 278.403  Negative charged surface: 218.004  Volume: 232.625
  Hydrophobic surface: 248.414  Hydrophilic surface: 247.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.