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PUBCHEM-ZINC02149128

 MMsINC code: MMs02876886
Type: Neutral
Formula: C18H22ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)C(NC(=O)Cc2ccsc2)CC(C)C)cc1
InChI:   InChI=1/C18H22ClN3O4S2/c1-12(2)9-16(20-17(23)10-13-7-8-27-11-13)18(24)21-22-28(25,26)15-5-3-14(19)4-6-15/h3-8,11-12,16,22H,9-10H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=111.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.976 g/mol  logS: -5.73939  SlogP: 2.48457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15474  Sterimol/B1: 4.00087  Sterimol/B2: 4.04351  Sterimol/B3: 6.09724
  Sterimol/B4: 6.6242  Sterimol/L: 18.0201 
 
 Surface and Volume Properties
  Accessible surface: 692.037  Positive charged surface: 325.423  Negative charged surface: 366.614  Volume: 380.25
  Hydrophobic surface: 510.037  Hydrophilic surface: 182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.