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CHEMSTAR-ZINC04015358

 MMsINC code: MMs01086860
Type: Neutral
Formula: C8H6IN3S
SMILES:   Ic1ccc(cc1)C=1NC(=S)NN=1
InChI:   InChI=1/C8H6IN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=37.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.127 g/mol  logS: -4.15998  SlogP: 1.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16613e-06  Sterimol/B1: 2.35686  Sterimol/B2: 2.35914  Sterimol/B3: 2.45663
  Sterimol/B4: 4.94916  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 404.11  Positive charged surface: 137.402  Negative charged surface: 266.708  Volume: 191.5
  Hydrophobic surface: 235.132  Hydrophilic surface: 168.978
 
 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.