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CHEMDIV-ZINC06875284

 MMsINC code: MMs01050704
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccc(nc1)NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1sccc1
InChI:   InChI=1/C20H16ClN3O2S/c1-24-18(15-7-4-10-27-15)17(13-5-2-3-6-14(13)20(24)26)19(25)23-16-9-8-12(21)11-22-16/h2-11,17-18H,1H3,(H,22,23,25)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=85.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -4.84186  SlogP: 4.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196651  Sterimol/B1: 2.19752  Sterimol/B2: 3.02617  Sterimol/B3: 6.09748
  Sterimol/B4: 8.56383  Sterimol/L: 17.1507 
 
 Surface and Volume Properties
  Accessible surface: 612.217  Positive charged surface: 338.031  Negative charged surface: 274.186  Volume: 350.5
  Hydrophobic surface: 548.387  Hydrophilic surface: 63.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.