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CHEMDIV-ZINC02948665

 MMsINC code: MMs00896894
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccccc1CSc1nc(NCc2occc2)c2c(n1)cccc2
InChI:   InChI=1/C20H16ClN3OS/c21-17-9-3-1-6-14(17)13-26-20-23-18-10-4-2-8-16(18)19(24-20)22-12-15-7-5-11-25-15/h1-11H,12-13H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=51.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -7.88694  SlogP: 6.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048072  Sterimol/B1: 2.42116  Sterimol/B2: 3.19462  Sterimol/B3: 5.9466
  Sterimol/B4: 8.47825  Sterimol/L: 18.5331 
 
 Surface and Volume Properties
  Accessible surface: 651.173  Positive charged surface: 317.09  Negative charged surface: 328.69  Volume: 350.375
  Hydrophobic surface: 556.152  Hydrophilic surface: 95.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.