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PUBCHEM-ZINC05573011

 MMsINC code: MMs03310738
Type: Neutral
Formula: C22H30NO2S+
SMILES:   [S+](C(C(O)=O)c1ccc(cc1)-c1ccccc1)(CCN(CC)CC)CC
InChI:   InChI=1/C22H31NO2S/c1-4-23(5-2)16-17-26(6-3)21(22(24)25)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21,26H,4-6,16-17H2,1-3H3,(H,24,25)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -5.52168  SlogP: 4.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720833  Sterimol/B1: 3.32245  Sterimol/B2: 4.3497  Sterimol/B3: 5.18202
  Sterimol/B4: 5.71565  Sterimol/L: 19.7004 
 
 Surface and Volume Properties
  Accessible surface: 676.762  Positive charged surface: 409.522  Negative charged surface: 255.331  Volume: 385.75
  Hydrophobic surface: 539.815  Hydrophilic surface: 136.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03310739
PUBCHEM-ZINC05573011