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PUBCHEM-ZINC05882192

 MMsINC code: MMs03426967
Type: Neutral
Formula: C16H19Cl2N3O2S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C)C)CCOC(=O)N)cc(Cl)c1
InChI:   InChI=1/C16H19Cl2N3O2S/c1-9(2)14-15(24-12-7-10(17)6-11(18)8-12)21(3)13(20-14)4-5-23-16(19)22/h6-9H,4-5H2,1-3H3,(H2,19,22)

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Potential Energy
Epot(MMFF94)=27.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.319 g/mol  logS: -5.44737  SlogP: 4.99847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165715  Sterimol/B1: 2.1801  Sterimol/B2: 3.88189  Sterimol/B3: 4.12461
  Sterimol/B4: 10.8156  Sterimol/L: 15.6627 
 
 Surface and Volume Properties
  Accessible surface: 620.865  Positive charged surface: 340.913  Negative charged surface: 279.952  Volume: 341.75
  Hydrophobic surface: 451.262  Hydrophilic surface: 169.603
 
 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.