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IBS-ZINC02430317

 MMsINC code: MMs01861529
Type: Neutral
Formula: C13H11NO5S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(CCC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C13H11NO5S3/c15-10(16)4-3-8(12(18)19)14-11(17)9(22-13(14)20)6-7-2-1-5-21-7/h1-2,5-6,8H,3-4H2,(H,15,16)(H,18,19)/b9-6-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=71.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.431 g/mol  logS: -4.11999  SlogP: 2.2673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984165  Sterimol/B1: 3.91088  Sterimol/B2: 4.82347  Sterimol/B3: 5.24535
  Sterimol/B4: 5.44942  Sterimol/L: 14.7829 
 
 Surface and Volume Properties
  Accessible surface: 529.57  Positive charged surface: 225.55  Negative charged surface: 304.02  Volume: 282.25
  Hydrophobic surface: 244.312  Hydrophilic surface: 285.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01861530
IBS-ZINC02430317