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CHEMBRIDGE-ZINC02684115

 MMsINC code: MMs00713313
Type: Neutral
Formula: C11H11N3S
SMILES:   S(CC=C)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C11H11N3S/c1-2-8-15-11-12-10(13-14-11)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=35.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.296 g/mol  logS: -4.78841  SlogP: 2.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019692  Sterimol/B1: 2.33887  Sterimol/B2: 3.24588  Sterimol/B3: 3.2839
  Sterimol/B4: 6.24741  Sterimol/L: 14.7179 
 
 Surface and Volume Properties
  Accessible surface: 444.999  Positive charged surface: 245.822  Negative charged surface: 199.178  Volume: 209.25
  Hydrophobic surface: 271.561  Hydrophilic surface: 173.438
 
 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.