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IBS-ZINC02257806

 MMsINC code: MMs01816881
Type: Neutral
Formula: C17H9BrO3S
SMILES:   Brc1ccc(cc1)-c1c2c(sc1)C=C(OC2=O)c1occc1
InChI:   InChI=1/C17H9BrO3S/c18-11-5-3-10(4-6-11)12-9-22-15-8-14(13-2-1-7-20-13)21-17(19)16(12)15/h1-9H

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Potential Energy
Epot(MMFF94)=69.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.226 g/mol  logS: -7.6235  SlogP: 5.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264705  Sterimol/B1: 2.7565  Sterimol/B2: 3.29983  Sterimol/B3: 3.33356
  Sterimol/B4: 6.73679  Sterimol/L: 17.2248 
 
 Surface and Volume Properties
  Accessible surface: 540.165  Positive charged surface: 194.883  Negative charged surface: 345.282  Volume: 290.125
  Hydrophobic surface: 493.37  Hydrophilic surface: 46.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.