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ENAMINE-ZINC05868142

 MMsINC code: MMs01643921
Type: Neutral
Formula: C12H13N3S
SMILES:   S(CC=C)c1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C12H13N3S/c1-3-8-16-12-13-11(14-15-12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=38.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -5.26233  SlogP: 3.05822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185981  Sterimol/B1: 2.57125  Sterimol/B2: 2.72042  Sterimol/B3: 2.90187
  Sterimol/B4: 6.43447  Sterimol/L: 15.5815 
 
 Surface and Volume Properties
  Accessible surface: 478.267  Positive charged surface: 270.376  Negative charged surface: 207.891  Volume: 230.375
  Hydrophobic surface: 306.19  Hydrophilic surface: 172.077
 
 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.