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CHEMBLOCK-ZINC01080848

 MMsINC code: MMs00515461
Type: Neutral
Formula: C21H19ClN2OS
SMILES:   Clc1c2c(sc1C(=O)NCCc1c3cc(ccc3[nH]c1C)C)cccc2
InChI:   InChI=1/C21H19ClN2OS/c1-12-7-8-17-16(11-12)14(13(2)24-17)9-10-23-21(25)20-19(22)15-5-3-4-6-18(15)26-20/h3-8,11,24H,9-10H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=58.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.915 g/mol  logS: -6.82523  SlogP: 5.62531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496916  Sterimol/B1: 1.969  Sterimol/B2: 3.91464  Sterimol/B3: 5.21167
  Sterimol/B4: 9.41472  Sterimol/L: 18.879 
 
 Surface and Volume Properties
  Accessible surface: 646.144  Positive charged surface: 332.783  Negative charged surface: 303.393  Volume: 356.25
  Hydrophobic surface: 578.165  Hydrophilic surface: 67.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.