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PUBCHEM-ZINC06036523

 MMsINC code: MMs03506386
Type: Neutral
Formula: C12H19NOS
SMILES:   S(C(CN(C)C)C)c1ccccc1OC
InChI:   InChI=1/C12H19NOS/c1-10(9-13(2)3)15-12-8-6-5-7-11(12)14-4/h5-8,10H,9H2,1-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3301 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: 0.127278  Sterimol/B1: 2.43018  Sterimol/B2: 2.93445  Sterimol/B3: 5.59837
  Sterimol/B4: 6.72681  Sterimol/L: 12.6979 
 
 Surface and Volume Properties
  Accessible surface: 469.199  Positive charged surface: 366.87  Negative charged surface: 102.329  Volume: 236.25
  Hydrophobic surface: 422.361  Hydrophilic surface: 46.838
 
 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


MMs03506387
PUBCHEM-ZINC06036523