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NCID-ZINC01571565

 MMsINC code: MMs02231600
Type: Neutral
Formula: C12H13NS
SMILES:   S(\C(=C(\C)/c1ccccc1)\C#N)CC
InChI:   InChI=1/C12H13NS/c1-3-14-12(9-13)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -3.64322  SlogP: 3.69428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818825  Sterimol/B1: 2.83971  Sterimol/B2: 3.68681  Sterimol/B3: 4.25375
  Sterimol/B4: 4.43374  Sterimol/L: 13.4009 
 
 Surface and Volume Properties
  Accessible surface: 434.227  Positive charged surface: 251.664  Negative charged surface: 182.563  Volume: 213
  Hydrophobic surface: 331.424  Hydrophilic surface: 102.803
 
 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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Ions/Tautomers related molecules


MMs02231601
NCID-ZINC01571565