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CHEMSTAR-ZINC04505868

 MMsINC code: MMs01113187
Type: Ionized
Formula: C16H25N2O3S+
SMILES:   S1CC(=O)N(CCC[NH+](C)C)C1c1ccc(OC)cc1OC
InChI:   InChI=1/C16H24N2O3S/c1-17(2)8-5-9-18-15(19)11-22-16(18)13-7-6-12(20-3)10-14(13)21-4/h6-7,10,16H,5,8-9,11H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.6225  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416612  Sterimol/B1: 2.79889  Sterimol/B2: 4.86931  Sterimol/B3: 7.15301
  Sterimol/B4: 7.7827  Sterimol/L: 11.9403 
 
 Surface and Volume Properties
  Accessible surface: 590.499  Positive charged surface: 479.117  Negative charged surface: 111.383  Volume: 325.5
  Hydrophobic surface: 446.209  Hydrophilic surface: 144.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01113186
CHEMSTAR-ZINC04505868