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CHEMDIV-ZINC06798928

 MMsINC code: MMs01027304
Type: Neutral
Formula: C20H19ClN2O3S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCOCC2)cc(OC)cc3)cc1
InChI:   InChI=1/C20H19ClN2O3S/c1-25-14-4-7-16-17(12-14)22-18(20(24)23-8-10-26-11-9-23)19(16)27-15-5-2-13(21)3-6-15/h2-7,12,22H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -5.78925  SlogP: 4.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124921  Sterimol/B1: 2.51855  Sterimol/B2: 3.6699  Sterimol/B3: 3.77476
  Sterimol/B4: 11.0053  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 635.41  Positive charged surface: 393.928  Negative charged surface: 239.846  Volume: 360.125
  Hydrophobic surface: 564.839  Hydrophilic surface: 70.571
 
 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.