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PUBCHEM-ZINC06036522

 MMsINC code: MMs03506385
Type: Ionized
Formula: C12H20NOS+
SMILES:   S(C(C[NH+](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/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.65737  SlogP: 1.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734736  Sterimol/B1: 2.39918  Sterimol/B2: 2.43798  Sterimol/B3: 4.52798
  Sterimol/B4: 6.17806  Sterimol/L: 14.98 
 
 Surface and Volume Properties
  Accessible surface: 477.96  Positive charged surface: 372.37  Negative charged surface: 105.59  Volume: 244.75
  Hydrophobic surface: 376.795  Hydrophilic surface: 101.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03506384
PUBCHEM-ZINC06036522