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IFLAB-ZINC04392409

 MMsINC code: MMs02051368
Type: Neutral
Formula: C17H17ClN2O2S3
SMILES:   Clc1sc(S(=O)(=O)NCCc2sc(nc2C)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C17H17ClN2O2S3/c1-11-3-5-13(6-4-11)17-20-12(2)14(23-17)9-10-19-25(21,22)16-8-7-15(18)24-16/h3-8,19H,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.986 g/mol  logS: -6.55831  SlogP: 4.66281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500555  Sterimol/B1: 3.82651  Sterimol/B2: 3.85236  Sterimol/B3: 5.34496
  Sterimol/B4: 7.19908  Sterimol/L: 17.7399 
 
 Surface and Volume Properties
  Accessible surface: 660.103  Positive charged surface: 295.566  Negative charged surface: 364.538  Volume: 351.75
  Hydrophobic surface: 559.272  Hydrophilic surface: 100.831
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.