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PUBCHEM-ZINC04621030

 MMsINC code: MMs03142617
Type: Neutral
Formula: C10H13N3S2
SMILES:   S(C)c1ccc(cc1C)\C=N\C(SN)=N
InChI:   InChI=1/C10H13N3S2/c1-7-5-8(3-4-9(7)14-2)6-13-10(11)15-12/h3-6,11H,12H2,1-2H3/b11-10-,13-6+

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Potential Energy
Epot(MMFF94)=58.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.367 g/mol  logS: -4.38946  SlogP: 2.67749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00945455  Sterimol/B1: 2.32076  Sterimol/B2: 2.38447  Sterimol/B3: 2.50811
  Sterimol/B4: 6.50834  Sterimol/L: 15.4752 
 
 Surface and Volume Properties
  Accessible surface: 466.015  Positive charged surface: 252.278  Negative charged surface: 213.737  Volume: 225.75
  Hydrophobic surface: 302.72  Hydrophilic surface: 163.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.