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CHEMDIV-ZINC05187113

 MMsINC code: MMs00994743
Type: Neutral
Formula: C17H13Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1C1SCC(=O)N1c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H13Cl2NO3S/c1-23-17(22)10-2-5-12(6-3-10)20-15(21)9-24-16(20)13-7-4-11(18)8-14(13)19/h2-8,16H,9H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.267 g/mol  logS: -6.12064  SlogP: 4.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16818  Sterimol/B1: 4.35815  Sterimol/B2: 4.4845  Sterimol/B3: 5.37394
  Sterimol/B4: 6.93672  Sterimol/L: 14.4029 
 
 Surface and Volume Properties
  Accessible surface: 581.077  Positive charged surface: 287.133  Negative charged surface: 293.944  Volume: 316.25
  Hydrophobic surface: 467.978  Hydrophilic surface: 113.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.