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IFLAB-ZINC04086960

 MMsINC code: MMs02014735
Type: Neutral
Formula: C18H17Cl2N3OS
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CCN(C2)C(C)C)c1C#N
InChI:   InChI=1/C18H17Cl2N3OS/c1-10(2)23-4-3-14-15(8-21)18(25-16(14)9-23)22-17(24)11-5-12(19)7-13(20)6-11/h5-7,10H,3-4,9H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=79.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.326 g/mol  logS: -6.00205  SlogP: 5.21175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026217  Sterimol/B1: 2.50941  Sterimol/B2: 3.60349  Sterimol/B3: 4.55871
  Sterimol/B4: 7.42511  Sterimol/L: 17.8096 
 
 Surface and Volume Properties
  Accessible surface: 620.222  Positive charged surface: 293.516  Negative charged surface: 326.707  Volume: 345.125
  Hydrophobic surface: 479.474  Hydrophilic surface: 140.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02014736
IFLAB-ZINC04086960