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PUBCHEM-ZINC05384316

 MMsINC code: MMs03254062
Type: Neutral
Formula: C14H23NS2
SMILES:   S(CC(C)C)c1ccc(cc1)CSCCCN
InChI:   InChI=1/C14H23NS2/c1-12(2)10-17-14-6-4-13(5-7-14)11-16-9-3-8-15/h4-7,12H,3,8-11,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.477 g/mol  logS: -3.9956  SlogP: 4.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431201  Sterimol/B1: 2.41249  Sterimol/B2: 2.7908  Sterimol/B3: 4.27262
  Sterimol/B4: 5.91289  Sterimol/L: 19.2986 
 
 Surface and Volume Properties
  Accessible surface: 568.584  Positive charged surface: 393.853  Negative charged surface: 174.732  Volume: 285
  Hydrophobic surface: 399.359  Hydrophilic surface: 169.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03254063
PUBCHEM-ZINC05384316