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NCID-ZINC05760455

 MMsINC code: MMs02496053
Type: Neutral
Formula: C10H9N3S2
SMILES:   S1C(=NC(=S)NC1=N)c1cc(ccc1)C
InChI:   InChI=1/C10H9N3S2/c1-6-3-2-4-7(5-6)8-12-10(14)13-9(11)15-8/h2-5H,1H3,(H2,11,13,14)

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Potential Energy
Epot(MMFF94)=11.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.335 g/mol  logS: -4.98529  SlogP: 2.29769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243194  Sterimol/B1: 1.727  Sterimol/B2: 2.41642  Sterimol/B3: 3.92968
  Sterimol/B4: 7.72488  Sterimol/L: 12.4032 
 
 Surface and Volume Properties
  Accessible surface: 424.054  Positive charged surface: 196.019  Negative charged surface: 228.035  Volume: 209.75
  Hydrophobic surface: 211.93  Hydrophilic surface: 212.124
 
 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.