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MAYBRIDGE-ZINC01037768

 MMsINC code: MMs02152400
Type: Neutral
Formula: C17H19Cl2NO4S3
SMILES:   Clc1cccc(Cl)c1CSc1sc(C(OCC)=O)c(N)c1S(=O)(=O)C(C)C
InChI:   InChI=1/C17H19Cl2NO4S3/c1-4-24-16(21)14-13(20)15(27(22,23)9(2)3)17(26-14)25-8-10-11(18)6-5-7-12(10)19/h5-7,9H,4,8,20H2,1-3H3

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Potential Energy
Epot(MMFF94)=64.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.446 g/mol  logS: -6.98562  SlogP: 5.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089463  Sterimol/B1: 2.03359  Sterimol/B2: 4.12957  Sterimol/B3: 5.19399
  Sterimol/B4: 11.4298  Sterimol/L: 16.6061 
 
 Surface and Volume Properties
  Accessible surface: 674.861  Positive charged surface: 333.292  Negative charged surface: 341.569  Volume: 377.75
  Hydrophobic surface: 493.325  Hydrophilic surface: 181.536
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.