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SPECS-ZINC00982150

 MMsINC code: MMs03934825
Type: Neutral
Formula: C15H11BrN2O4S2
SMILES:   Brc1oc(cc1)\C=C/1\S\C(\NC\1=O)=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H11BrN2O4S2/c1-9-2-5-11(6-3-9)24(20,21)18-15-17-14(19)12(23-15)8-10-4-7-13(16)22-10/h2-8H,1H3,(H,17,18,19)/b12-8-

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Potential Energy
Epot(MMFF94)=16.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.299 g/mol  logS: -6.85952  SlogP: 3.29932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347529  Sterimol/B1: 3.61753  Sterimol/B2: 3.61823  Sterimol/B3: 5.04102
  Sterimol/B4: 6.57583  Sterimol/L: 18.5528 
 
 Surface and Volume Properties
  Accessible surface: 618.411  Positive charged surface: 238.247  Negative charged surface: 380.164  Volume: 317.75
  Hydrophobic surface: 449.753  Hydrophilic surface: 168.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.