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PUBCHEM-ZINC02949479

 MMsINC code: MMs02965101
Type: Neutral
Formula: C17H13NO4S3
SMILES:   S1\C(=C/c2ccc(OS(=O)(=O)c3ccc(cc3)C)cc2)\C(=O)NC1=S
InChI:   InChI=1/C17H13NO4S3/c1-11-2-8-14(9-3-11)25(20,21)22-13-6-4-12(5-7-13)10-15-16(19)18-17(23)24-15/h2-10H,1H3,(H,18,19,23)/b15-10-

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Potential Energy
Epot(MMFF94)=93.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -6.91519  SlogP: 3.25152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706403  Sterimol/B1: 2.82362  Sterimol/B2: 3.01237  Sterimol/B3: 4.90845
  Sterimol/B4: 8.8509  Sterimol/L: 14.3764 
 
 Surface and Volume Properties
  Accessible surface: 589.099  Positive charged surface: 249.619  Negative charged surface: 339.481  Volume: 324.25
  Hydrophobic surface: 327.593  Hydrophilic surface: 261.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.