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PUBCHEM-ZINC05887647

 MMsINC code: MMs03429868
Type: Neutral
Formula: C18H23Cl2N3O2S
SMILES:   Clc1cc(Sc2n(CC)c(nc2C(C)C)CCCOC(=O)N)cc(Cl)c1
InChI:   InChI=1/C18H23Cl2N3O2S/c1-4-23-15(6-5-7-25-18(21)24)22-16(11(2)3)17(23)26-14-9-12(19)8-13(20)10-14/h8-11H,4-7H2,1-3H3,(H2,21,24)

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Potential Energy
Epot(MMFF94)=40.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.373 g/mol  logS: -5.97635  SlogP: 5.77867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772153  Sterimol/B1: 2.5024  Sterimol/B2: 4.31217  Sterimol/B3: 4.6778
  Sterimol/B4: 8.74018  Sterimol/L: 19.8544 
 
 Surface and Volume Properties
  Accessible surface: 668.306  Positive charged surface: 372.465  Negative charged surface: 295.841  Volume: 372.125
  Hydrophobic surface: 486.056  Hydrophilic surface: 182.25
 
 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.