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IFLAB-ZINC04392461

 MMsINC code: MMs02051399
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCc1sc(nc1C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H19ClN2O2S/c1-13-18(11-12-22-19(24)14-3-7-16(21)8-4-14)26-20(23-13)15-5-9-17(25-2)10-6-15/h3-10H,11-12H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -6.16665  SlogP: 4.75299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308709  Sterimol/B1: 2.16473  Sterimol/B2: 3.56962  Sterimol/B3: 3.86572
  Sterimol/B4: 7.20745  Sterimol/L: 23.2344 
 
 Surface and Volume Properties
  Accessible surface: 669.226  Positive charged surface: 371.594  Negative charged surface: 297.632  Volume: 358.125
  Hydrophobic surface: 600.157  Hydrophilic surface: 69.069
 
 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: no related molecules available.