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CHEMSTAR-ZINC00495704

 MMsINC code: MMs01075411
Type: Tautomer
Formula: C11H12N2S
SMILES:   S(CC(C)=C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H12N2S/c1-8(2)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6H,1,7H2,2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=20.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.9409  SlogP: 3.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482751  Sterimol/B1: 2.38595  Sterimol/B2: 3.45105  Sterimol/B3: 4.39795
  Sterimol/B4: 4.5233  Sterimol/L: 14.3065 
 
 Surface and Volume Properties
  Accessible surface: 428.293  Positive charged surface: 243.946  Negative charged surface: 184.347  Volume: 204.75
  Hydrophobic surface: 303.258  Hydrophilic surface: 125.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01075410
CHEMSTAR-ZINC00495704