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NCID-ZINC01679372

 MMsINC code: MMs02313948
Type: Neutral
Formula: C14H20NS2+
SMILES:   s1cccc1C(CCCC)(C[NH3+])c1sccc1
InChI:   InChI=1/C14H19NS2/c1-2-3-8-14(11-15,12-6-4-9-16-12)13-7-5-10-17-13/h4-7,9-10H,2-3,8,11,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.453 g/mol  logS: -4.09011  SlogP: 3.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248456  Sterimol/B1: 3.29701  Sterimol/B2: 3.65813  Sterimol/B3: 4.59194
  Sterimol/B4: 6.66735  Sterimol/L: 13.5589 
 
 Surface and Volume Properties
  Accessible surface: 492.212  Positive charged surface: 304.752  Negative charged surface: 187.46  Volume: 273.25
  Hydrophobic surface: 415.213  Hydrophilic surface: 76.999
 
 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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Ions/Tautomers related molecules


MMs02313949
NCID-ZINC01679372