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ASINEX-ZINC04168842

 MMsINC code: MMs00313921
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)CN1CCOCC1)cccc2
InChI:   InChI=1/C20H19ClN2O2S/c21-18-16-3-1-2-4-17(16)26-19(18)20(24)22-15-7-5-14(6-8-15)13-23-9-11-25-12-10-23/h1-8H,9-13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -5.90544  SlogP: 4.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027138  Sterimol/B1: 3.249  Sterimol/B2: 3.83727  Sterimol/B3: 4.3837
  Sterimol/B4: 4.68474  Sterimol/L: 20.4323 
 
 Surface and Volume Properties
  Accessible surface: 632.331  Positive charged surface: 376.226  Negative charged surface: 250.124  Volume: 350
  Hydrophobic surface: 578.351  Hydrophilic surface: 53.98
 
 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


MMs00313922
ASINEX-ZINC04168842