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IFLAB-ZINC04335320

 MMsINC code: MMs02042788
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1cc(ccc1)Cc1sc(nc1)NC(=O)CNc1ccc(cc1)C
InChI:   InChI=1/C19H18ClN3OS/c1-13-5-7-16(8-6-13)21-12-18(24)23-19-22-11-17(25-19)10-14-3-2-4-15(20)9-14/h2-9,11,21H,10,12H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=81.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -5.8132  SlogP: 4.74629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416634  Sterimol/B1: 3.50441  Sterimol/B2: 3.81738  Sterimol/B3: 4.43285
  Sterimol/B4: 4.94814  Sterimol/L: 20.2427 
 
 Surface and Volume Properties
  Accessible surface: 657.535  Positive charged surface: 360.399  Negative charged surface: 297.136  Volume: 344.125
  Hydrophobic surface: 567.935  Hydrophilic surface: 89.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.