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ENAMINE-ZINC05455330

 MMsINC code: MMs01615795
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)c(cc1)C
InChI:   InChI=1/C23H27N3O3S/c1-17-9-11-19(30(28,29)26-13-5-2-6-14-26)15-22(17)25-23(27)12-10-18-16-24-21-8-4-3-7-20(18)21/h3-4,7-9,11,15-16,24H,2,5-6,10,12-14H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.41634  SlogP: 4.22219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752756  Sterimol/B1: 2.09401  Sterimol/B2: 3.94108  Sterimol/B3: 5.42815
  Sterimol/B4: 10.2004  Sterimol/L: 19.1661 
 
 Surface and Volume Properties
  Accessible surface: 715.663  Positive charged surface: 453.422  Negative charged surface: 257.194  Volume: 403.875
  Hydrophobic surface: 588.005  Hydrophilic surface: 127.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.