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CHEMDIV-ZINC06798935

 MMsINC code: MMs01027311
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCOC)cc(OC)cc3)cc1
InChI:   InChI=1/C19H19ClN2O3S/c1-24-10-9-21-19(23)17-18(26-14-6-3-12(20)4-7-14)15-8-5-13(25-2)11-16(15)22-17/h3-8,11,22H,9-10H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.7464  SlogP: 4.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109801  Sterimol/B1: 3.51252  Sterimol/B2: 3.52795  Sterimol/B3: 5.74203
  Sterimol/B4: 9.84654  Sterimol/L: 16.1569 
 
 Surface and Volume Properties
  Accessible surface: 661.125  Positive charged surface: 413.446  Negative charged surface: 244.683  Volume: 352.5
  Hydrophobic surface: 592.25  Hydrophilic surface: 68.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.