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PUBCHEM-ZINC00278180

 MMsINC code: MMs02649359
Type: Ionized
Formula: C10H16NOS+
SMILES:   s1ccc(C)c1C[NH+]1CCOCC1
InChI:   InChI=1/C10H15NOS/c1-9-2-7-13-10(9)8-11-3-5-12-6-4-11/h2,7H,3-6,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -1.49056  SlogP: 0.73802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174998  Sterimol/B1: 2.15582  Sterimol/B2: 2.8788  Sterimol/B3: 4.30997
  Sterimol/B4: 5.78181  Sterimol/L: 11.5393 
 
 Surface and Volume Properties
  Accessible surface: 403.453  Positive charged surface: 283.062  Negative charged surface: 120.391  Volume: 201.5
  Hydrophobic surface: 372.936  Hydrophilic surface: 30.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02649358
PUBCHEM-ZINC00278180