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ENAMINE-ZINC00512904

 MMsINC code: MMs01232212
Type: Tautomer
Formula: C12H14N2S
SMILES:   S(CC(C)=C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C12H14N2S/c1-8(2)7-15-12-13-10-5-4-9(3)6-11(10)14-12/h4-6H,1,7H2,2-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -4.41482  SlogP: 3.53952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422198  Sterimol/B1: 2.43837  Sterimol/B2: 3.17405  Sterimol/B3: 3.73965
  Sterimol/B4: 5.79169  Sterimol/L: 14.8084 
 
 Surface and Volume Properties
  Accessible surface: 463.859  Positive charged surface: 277.635  Negative charged surface: 186.224  Volume: 220.125
  Hydrophobic surface: 338.283  Hydrophilic surface: 125.576
 
 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:


MMs01232211
ENAMINE-ZINC00512904