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CHEMDIV-ZINC06826689

 MMsINC code: MMs01045009
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1cc(NC(=O)N(CC)c2scc(n2)-c2ccccc2)ccc1C
InChI:   InChI=1/C19H18ClN3OS/c1-3-23(18(24)21-15-10-9-13(2)16(20)11-15)19-22-17(12-25-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=74.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -6.23458  SlogP: 5.83032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252152  Sterimol/B1: 2.47291  Sterimol/B2: 2.50839  Sterimol/B3: 3.68772
  Sterimol/B4: 9.55832  Sterimol/L: 17.4064 
 
 Surface and Volume Properties
  Accessible surface: 615.154  Positive charged surface: 312.411  Negative charged surface: 302.743  Volume: 342.5
  Hydrophobic surface: 561.028  Hydrophilic surface: 54.126
 
 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.