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CHEMDIV-ZINC05048707

 MMsINC code: MMs00983129
Type: Ionized
Formula: C22H29N2O2S+
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCC[NH+]1CCC(CC1)C)cccc3C
InChI:   InChI=1/C22H28N2O2S/c1-15-7-11-24(12-8-15)10-4-9-23-22(25)19-13-17-14-26-18-6-3-5-16(2)20(18)21(17)27-19/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -5.7242  SlogP: 3.31702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548277  Sterimol/B1: 2.33069  Sterimol/B2: 3.77657  Sterimol/B3: 4.66041
  Sterimol/B4: 7.58614  Sterimol/L: 21.1155 
 
 Surface and Volume Properties
  Accessible surface: 688.568  Positive charged surface: 494.448  Negative charged surface: 194.12  Volume: 387
  Hydrophobic surface: 581.113  Hydrophilic surface: 107.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00983128
CHEMDIV-ZINC05048707