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IFLAB-ZINC02723667

 MMsINC code: MMs02002697
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1cc(-n2ccnc2SCC(=O)Nc2ccc(cc2C)C)ccc1
InChI:   InChI=1/C19H18ClN3OS/c1-13-6-7-17(14(2)10-13)22-18(24)12-25-19-21-8-9-23(19)16-5-3-4-15(20)11-16/h3-11H,12H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=98.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -6.69522  SlogP: 4.87334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030799  Sterimol/B1: 2.85918  Sterimol/B2: 3.57009  Sterimol/B3: 4.51863
  Sterimol/B4: 7.71293  Sterimol/L: 18.1426 
 
 Surface and Volume Properties
  Accessible surface: 647.987  Positive charged surface: 358.449  Negative charged surface: 289.539  Volume: 345.375
  Hydrophobic surface: 559.319  Hydrophilic surface: 88.668
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.