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CHEMBLOCK-ZINC00088436

 MMsINC code: MMs00495781
Type: Neutral
Formula: C9H9N3S2
SMILES:   s1cc(cc1)C1=NNC(=S)N1CC=C
InChI:   InChI=1/C9H9N3S2/c1-2-4-12-8(10-11-9(12)13)7-3-5-14-6-7/h2-3,5-6H,1,4H2,(H,11,13)

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Potential Energy
Epot(MMFF94)=56.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -3.21245  SlogP: 1.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743082  Sterimol/B1: 2.33762  Sterimol/B2: 2.75933  Sterimol/B3: 3.45388
  Sterimol/B4: 6.82905  Sterimol/L: 11.727 
 
 Surface and Volume Properties
  Accessible surface: 408.442  Positive charged surface: 166.557  Negative charged surface: 241.885  Volume: 198.625
  Hydrophobic surface: 218.598  Hydrophilic surface: 189.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.