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IFLAB-ZINC04291546

 MMsINC code: MMs02036385
Type: Neutral
Formula: C16H11NO3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(c2ccc(cc2)CC(O)=O)C1=S
InChI:   InChI=1/C16H11NO3S3/c18-14(19)8-10-3-5-11(6-4-10)17-15(20)13(23-16(17)21)9-12-2-1-7-22-12/h1-7,9H,8H2,(H,18,19)/b13-9+

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Potential Energy
Epot(MMFF94)=99.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -5.89935  SlogP: 3.78097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580229  Sterimol/B1: 2.99872  Sterimol/B2: 3.36098  Sterimol/B3: 3.97811
  Sterimol/B4: 8.17008  Sterimol/L: 16.5557 
 
 Surface and Volume Properties
  Accessible surface: 564.482  Positive charged surface: 254.307  Negative charged surface: 310.176  Volume: 301.125
  Hydrophobic surface: 348.375  Hydrophilic surface: 216.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02036386
IFLAB-ZINC04291546