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PUBCHEM-ZINC05138547

 MMsINC code: MMs03210550
Type: Neutral
Formula: C10H15NS
SMILES:   SC(CN(C)C)c1ccccc1
InChI:   InChI=1/C10H15NS/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -2.24479  SlogP: 2.3146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100867  Sterimol/B1: 2.55436  Sterimol/B2: 2.7217  Sterimol/B3: 4.71186
  Sterimol/B4: 5.15117  Sterimol/L: 12.3086 
 
 Surface and Volume Properties
  Accessible surface: 401.095  Positive charged surface: 271.006  Negative charged surface: 130.089  Volume: 195.25
  Hydrophobic surface: 351.66  Hydrophilic surface: 49.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03210551
PUBCHEM-ZINC05138547