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PUBCHEM-ZINC02049881

 MMsINC code: MMs02866285
Type: Ionized
Formula: C18H32NO2S+
SMILES:   S(CCCCC)c1cc(O)c(cc1OC)C(C(C)C)C[NH2+]C
InChI:   InChI=1/C18H31NO2S/c1-6-7-8-9-22-18-11-16(20)14(10-17(18)21-5)15(12-19-4)13(2)3/h10-11,13,15,19-20H,6-9,12H2,1-5H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.525 g/mol  logS: -4.66392  SlogP: 3.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959547  Sterimol/B1: 3.70608  Sterimol/B2: 4.42003  Sterimol/B3: 5.52286
  Sterimol/B4: 5.63418  Sterimol/L: 19.6655 
 
 Surface and Volume Properties
  Accessible surface: 654.971  Positive charged surface: 528  Negative charged surface: 126.971  Volume: 355.5
  Hydrophobic surface: 477.361  Hydrophilic surface: 177.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02866284
PUBCHEM-ZINC02049881