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ENAMINE-ZINC01714516

 MMsINC code: MMs01243595
Type: Neutral
Formula: C9H13NS
SMILES:   S(CCN)c1ccc(cc1)C
InChI:   InChI=1/C9H13NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.57156  SlogP: 2.04582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020258  Sterimol/B1: 2.4592  Sterimol/B2: 2.5113  Sterimol/B3: 2.86342
  Sterimol/B4: 4.97874  Sterimol/L: 13.3958 
 
 Surface and Volume Properties
  Accessible surface: 389.304  Positive charged surface: 247.287  Negative charged surface: 142.016  Volume: 176.375
  Hydrophobic surface: 287.332  Hydrophilic surface: 101.972
 
 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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Ions/Tautomers related molecules


MMs01243596
ENAMINE-ZINC01714516