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ASINEX-ZINC04474139

 MMsINC code: MMs00339387
Type: Neutral
Formula: C20H19ClN2OS2
SMILES:   Clc1cc(\N=C\2/SSC3=C/2c2cc(OCC)ccc2NC3(C)C)ccc1
InChI:   InChI=1/C20H19ClN2OS2/c1-4-24-14-8-9-16-15(11-14)17-18(20(2,3)23-16)25-26-19(17)22-13-7-5-6-12(21)10-13/h5-11,23H,4H2,1-3H3/b22-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.97 g/mol  logS: -8.20146  SlogP: 6.7791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746703  Sterimol/B1: 2.45201  Sterimol/B2: 3.58028  Sterimol/B3: 3.75878
  Sterimol/B4: 12.0159  Sterimol/L: 14.4948 
 
 Surface and Volume Properties
  Accessible surface: 632.81  Positive charged surface: 327.651  Negative charged surface: 305.16  Volume: 360.125
  Hydrophobic surface: 544.274  Hydrophilic surface: 88.536
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.