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ASINEX-ZINC05019790

 MMsINC code: MMs00437919
Type: Tautomer
Formula: C11H14N2S
SMILES:   s1cccc1CNCc1n(ccc1)C
InChI:   InChI=1/C11H14N2S/c1-13-6-2-4-10(13)8-12-9-11-5-3-7-14-11/h2-7,12H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -1.1901  SlogP: 3.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117189  Sterimol/B1: 2.13503  Sterimol/B2: 3.27873  Sterimol/B3: 3.33039
  Sterimol/B4: 6.09514  Sterimol/L: 13.114 
 
 Surface and Volume Properties
  Accessible surface: 441.786  Positive charged surface: 267.581  Negative charged surface: 174.205  Volume: 212.375
  Hydrophobic surface: 392.739  Hydrophilic surface: 49.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00437918
ASINEX-ZINC05019790