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IFLAB-ZINC04291566

 MMsINC code: MMs02036417
Type: Neutral
Formula: C13H11NO6S3
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCS(O)(=O)=O)C1=S
InChI:   InChI=1/C13H11NO6S3/c15-12-11(22-13(21)14(12)3-4-23(16,17)18)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H,16,17,18)/b11-6-

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Potential Energy
Epot(MMFF94)=56.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.43 g/mol  logS: -4.2136  SlogP: 0.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251376  Sterimol/B1: 2.52099  Sterimol/B2: 2.90861  Sterimol/B3: 3.27953
  Sterimol/B4: 7.40934  Sterimol/L: 17.2888 
 
 Surface and Volume Properties
  Accessible surface: 551.861  Positive charged surface: 253.376  Negative charged surface: 298.485  Volume: 285.125
  Hydrophobic surface: 244.247  Hydrophilic surface: 307.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02036418
IFLAB-ZINC04291566