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ASINEX-ZINC04293968

 MMsINC code: MMs00323110
Type: Tautomer
Formula: C12H14N2S
SMILES:   S(CC=C)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C12H14N2S/c1-4-5-15-12-13-10-6-8(2)9(3)7-11(10)14-12/h4,6-7H,1,5H2,2-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -4.87179  SlogP: 3.45784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228109  Sterimol/B1: 2.76959  Sterimol/B2: 2.85225  Sterimol/B3: 3.29599
  Sterimol/B4: 5.16903  Sterimol/L: 15.2431 
 
 Surface and Volume Properties
  Accessible surface: 456.05  Positive charged surface: 266.334  Negative charged surface: 189.715  Volume: 221.375
  Hydrophobic surface: 313.784  Hydrophilic surface: 142.266
 
 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:


MMs00323109
ASINEX-ZINC04293968