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FDA-ZINC00538363

 MMsINC code: MMs01725173
Type: Neutral
Formula: C22H24ClN3OS2
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCC2(SCC(=O)N2)CC1
InChI:   InChI=1/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.039 g/mol  logS: -6.49578  SlogP: 4.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552081  Sterimol/B1: 2.43295  Sterimol/B2: 3.61643  Sterimol/B3: 3.95015
  Sterimol/B4: 10.289  Sterimol/L: 17.6525 
 
 Surface and Volume Properties
  Accessible surface: 674.881  Positive charged surface: 377.061  Negative charged surface: 297.819  Volume: 401.25
  Hydrophobic surface: 533.829  Hydrophilic surface: 141.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01725174
FDA-ZINC00538363