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CHEMDIV-ZINC06748164

 MMsINC code: MMs01010485
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cnc(SCc2cc(ccc2)C)nc1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C21H20ClN3O2S/c1-3-27-17-9-7-16(8-10-17)24-20(26)19-18(22)12-23-21(25-19)28-13-15-6-4-5-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -7.38749  SlogP: 5.64812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304948  Sterimol/B1: 3.34251  Sterimol/B2: 4.10388  Sterimol/B3: 4.16633
  Sterimol/B4: 7.37643  Sterimol/L: 22.5407 
 
 Surface and Volume Properties
  Accessible surface: 715.362  Positive charged surface: 420.907  Negative charged surface: 294.454  Volume: 382.125
  Hydrophobic surface: 583.805  Hydrophilic surface: 131.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.