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PUBCHEM-ZINC06036522

 MMsINC code: MMs03506384
Type: Neutral
Formula: C12H19NOS
SMILES:   S(C(CN(C)C)C)c1cc(OC)ccc1
InChI:   InChI=1/C12H19NOS/c1-10(9-13(2)3)15-12-7-5-6-11(8-12)14-4/h5-8,10H,9H2,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.68176  SlogP: 2.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869902  Sterimol/B1: 2.28864  Sterimol/B2: 2.53985  Sterimol/B3: 4.41057
  Sterimol/B4: 5.97933  Sterimol/L: 14.9586 
 
 Surface and Volume Properties
  Accessible surface: 472.097  Positive charged surface: 362.861  Negative charged surface: 109.235  Volume: 237.125
  Hydrophobic surface: 417.739  Hydrophilic surface: 54.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03506385
PUBCHEM-ZINC06036522