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PUBCHEM-ZINC05384316

 MMsINC code: MMs03254063
Type: Ionized
Formula: C14H24NS2+
SMILES:   S(CC(C)C)c1ccc(cc1)CSCCC[NH3+]
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.485 g/mol  logS: -3.97121  SlogP: 3.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474813  Sterimol/B1: 2.24588  Sterimol/B2: 3.19401  Sterimol/B3: 4.11151
  Sterimol/B4: 6.05965  Sterimol/L: 18.7126 
 
 Surface and Volume Properties
  Accessible surface: 581.399  Positive charged surface: 419.944  Negative charged surface: 161.456  Volume: 289.25
  Hydrophobic surface: 396.504  Hydrophilic surface: 184.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  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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Parent related molecule:


MMs03254062
PUBCHEM-ZINC05384316