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IFLAB-ZINC04854578

 MMsINC code: MMs02066790
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1cc(NC(=O)N2CCn3c(ccc3)C2c2sccc2)ccc1Cl
InChI:   InChI=1/C18H15Cl2N3OS/c19-13-6-5-12(11-14(13)20)21-18(24)23-9-8-22-7-1-3-15(22)17(23)16-4-2-10-25-16/h1-7,10-11,17H,8-9H2,(H,21,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -4.77224  SlogP: 5.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926151  Sterimol/B1: 2.61534  Sterimol/B2: 4.42094  Sterimol/B3: 4.53205
  Sterimol/B4: 6.91884  Sterimol/L: 16.3961 
 
 Surface and Volume Properties
  Accessible surface: 589.35  Positive charged surface: 287.659  Negative charged surface: 301.69  Volume: 334.375
  Hydrophobic surface: 551.478  Hydrophilic surface: 37.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.