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PUBCHEM-ZINC02000280

 MMsINC code: MMs02842614
Type: Ionized
Formula: C12H18NS+
SMILES:   S(\C=C\C[NH+](C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H17NS/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h4-8,10H,9H2,1-3H3/p+1/b10-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -3.02627  SlogP: 1.74532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080196  Sterimol/B1: 2.85182  Sterimol/B2: 3.55746  Sterimol/B3: 3.76754
  Sterimol/B4: 5.35115  Sterimol/L: 14.8932 
 
 Surface and Volume Properties
  Accessible surface: 478.062  Positive charged surface: 340.404  Negative charged surface: 137.659  Volume: 232.75
  Hydrophobic surface: 375.02  Hydrophilic surface: 103.042
 
 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:


MMs02842613
PUBCHEM-ZINC02000280