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CHEMDIV-ZINC05008283

 MMsINC code: MMs00978477
Type: Ionized
Formula: C23H26N3O2S+
SMILES:   S(CC(=O)NCC[NH+]1CCc2c(C1)cccc2)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C23H25N3O2S/c1-25-20-9-5-4-8-19(20)21(14-23(25)28)29-16-22(27)24-11-13-26-12-10-17-6-2-3-7-18(17)15-26/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -5.16447  SlogP: 1.76087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243251  Sterimol/B1: 2.88663  Sterimol/B2: 3.72026  Sterimol/B3: 4.44689
  Sterimol/B4: 6.64717  Sterimol/L: 22.0243 
 
 Surface and Volume Properties
  Accessible surface: 711.169  Positive charged surface: 471.2  Negative charged surface: 239.969  Volume: 399.75
  Hydrophobic surface: 568.261  Hydrophilic surface: 142.908
 
 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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Parent related molecule:


MMs00978476
CHEMDIV-ZINC05008283