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IFLAB-ZINC04291551

 MMsINC code: MMs02036390
Type: Neutral
Formula: C14H15NO3S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C14H15NO3S3/c1-2-3-6-10(13(17)18)15-12(16)11(21-14(15)19)8-9-5-4-7-20-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/b11-8+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -5.59988  SlogP: 3.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176411  Sterimol/B1: 2.10316  Sterimol/B2: 4.09886  Sterimol/B3: 5.18772
  Sterimol/B4: 8.74982  Sterimol/L: 12.8959 
 
 Surface and Volume Properties
  Accessible surface: 546.275  Positive charged surface: 266.536  Negative charged surface: 279.739  Volume: 292.625
  Hydrophobic surface: 338.763  Hydrophilic surface: 207.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02036391
IFLAB-ZINC04291551