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IBS-ZINC02399970

 MMsINC code: MMs01851517
Type: Tautomer
Formula: C13H13NO3S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(CCC)C(O)=O)C1=S
InChI:   InChI=1/C13H13NO3S3/c1-2-4-9(12(16)17)14-11(15)10(20-13(14)18)7-8-5-3-6-19-8/h3,5-7,9H,2,4H2,1H3,(H,16,17)/b10-7+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=75.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.449 g/mol  logS: -5.08466  SlogP: 3.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182886  Sterimol/B1: 2.48184  Sterimol/B2: 3.94995  Sterimol/B3: 5.34102
  Sterimol/B4: 7.45467  Sterimol/L: 12.8141 
 
 Surface and Volume Properties
  Accessible surface: 514.661  Positive charged surface: 235.056  Negative charged surface: 279.604  Volume: 273.5
  Hydrophobic surface: 304.665  Hydrophilic surface: 209.996
 
 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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MMs01851516
IBS-ZINC02399970