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ASINEX-ZINC00205770

 MMsINC code: MMs00092104
Type: Tautomer
Formula: C10H12N2S
SMILES:   S(Cn1c2c(nc1C)cccc2)C
InChI:   InChI=1/C10H12N2S/c1-8-11-9-5-3-4-6-10(9)12(8)7-13-2/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -2.38826  SlogP: 2.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471088  Sterimol/B1: 2.44286  Sterimol/B2: 2.60736  Sterimol/B3: 3.24038
  Sterimol/B4: 7.0398  Sterimol/L: 12.1335 
 
 Surface and Volume Properties
  Accessible surface: 405.744  Positive charged surface: 229.578  Negative charged surface: 176.166  Volume: 191.5
  Hydrophobic surface: 341.533  Hydrophilic surface: 64.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00092103
ASINEX-ZINC00205770