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ASINEX-ZINC04502797

 MMsINC code: MMs00344509
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1C(=O)N1CCN(CC1)C)cccc2
InChI:   InChI=1/C21H20ClN3O2S/c1-24-10-12-25(13-11-24)21(27)14-6-2-4-8-16(14)23-20(26)19-18(22)15-7-3-5-9-17(15)28-19/h2-9H,10-13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -5.82938  SlogP: 4.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051228  Sterimol/B1: 2.19197  Sterimol/B2: 2.41068  Sterimol/B3: 5.07489
  Sterimol/B4: 9.86977  Sterimol/L: 17.1205 
 
 Surface and Volume Properties
  Accessible surface: 647.487  Positive charged surface: 388.032  Negative charged surface: 254.002  Volume: 373.875
  Hydrophobic surface: 597.728  Hydrophilic surface: 49.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00344510
ASINEX-ZINC04502797