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ASINEX-ZINC00856129

 MMsINC code: MMs00195086
Type: Neutral
Formula: C14H7BrO4S
SMILES:   Brc1ccc(cc1)C(Oc1cc2SC(Oc2cc1)=O)=O
InChI:   InChI=1/C14H7BrO4S/c15-9-3-1-8(2-4-9)13(16)18-10-5-6-11-12(7-10)20-14(17)19-11/h1-7H

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Potential Energy
Epot(MMFF94)=80.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.176 g/mol  logS: -5.97772  SlogP: 4.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483578  Sterimol/B1: 2.29074  Sterimol/B2: 2.68391  Sterimol/B3: 4.13467
  Sterimol/B4: 4.78921  Sterimol/L: 17.9921 
 
 Surface and Volume Properties
  Accessible surface: 509.807  Positive charged surface: 186.976  Negative charged surface: 322.831  Volume: 260
  Hydrophobic surface: 356.13  Hydrophilic surface: 153.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.