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PUBCHEM-ZINC05139694

 MMsINC code: MMs03211637
Type: Neutral
Formula: C12H20N2OS
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CCNCC)C
InChI:   InChI=1/C12H20N2OS/c1-4-13-6-5-11-10(8-16-3)7-14-9(2)12(11)15/h7,13,15H,4-6,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.40886  SlogP: 2.23429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787762  Sterimol/B1: 2.95372  Sterimol/B2: 3.41549  Sterimol/B3: 3.54324
  Sterimol/B4: 8.17023  Sterimol/L: 13.4891 
 
 Surface and Volume Properties
  Accessible surface: 500.76  Positive charged surface: 346.49  Negative charged surface: 154.269  Volume: 248.875
  Hydrophobic surface: 355.657  Hydrophilic surface: 145.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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


MMs03211638
PUBCHEM-ZINC05139694