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PUBCHEM-ZINC05751428

 MMsINC code: MMs03370828
Type: Ionized
Formula: C15H18NS+
SMILES:   SCCc1cc(ccc1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C15H17NS/c16-11-13-4-6-14(7-5-13)15-3-1-2-12(10-15)8-9-17/h1-7,10,17H,8-9,11,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -4.47528  SlogP: 2.83417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622827  Sterimol/B1: 2.54795  Sterimol/B2: 2.97679  Sterimol/B3: 3.82371
  Sterimol/B4: 7.08045  Sterimol/L: 16.3447 
 
 Surface and Volume Properties
  Accessible surface: 514.311  Positive charged surface: 334.233  Negative charged surface: 174.3  Volume: 259.125
  Hydrophobic surface: 377.016  Hydrophilic surface: 137.295
 
 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:


MMs03370827
PUBCHEM-ZINC05751428