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ENAMINE-ZINC04566321

 MMsINC code: MMs01548404
Type: Neutral
Formula: C10H13N3S
SMILES:   S(\C(=N\N=C(\C)/c1ccccc1)\N)C
InChI:   InChI=1/C10H13N3S/c1-8(12-13-10(11)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,11,13)/b12-8+

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Potential Energy
Epot(MMFF94)=36.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -3.32501  SlogP: 2.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119653  Sterimol/B1: 2.11139  Sterimol/B2: 2.3765  Sterimol/B3: 2.5122
  Sterimol/B4: 6.46999  Sterimol/L: 13.8829 
 
 Surface and Volume Properties
  Accessible surface: 427.601  Positive charged surface: 237.285  Negative charged surface: 190.316  Volume: 208.5
  Hydrophobic surface: 302.735  Hydrophilic surface: 124.866
 
 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.