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PUBCHEM-ZINC00143516

 MMsINC code: MMs02635539
Type: Neutral
Formula: C8H10N4S2
SMILES:   S=C(Nc1ccccc1)NNC(=S)N
InChI:   InChI=1/C8H10N4S2/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -3.54846  SlogP: 0.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256669  Sterimol/B1: 3.23031  Sterimol/B2: 3.50526  Sterimol/B3: 4.35726
  Sterimol/B4: 4.39525  Sterimol/L: 13.8241 
 
 Surface and Volume Properties
  Accessible surface: 419.227  Positive charged surface: 192.152  Negative charged surface: 227.075  Volume: 198.625
  Hydrophobic surface: 180.561  Hydrophilic surface: 238.666
 
 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.