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CHEMDIV-ZINC02469066

 MMsINC code: MMs00878980
Type: Neutral
Formula: C15H12BrN3O3S3
SMILES:   Brc1sc(S(=O)(=O)NC(C(=O)Nc2sccn2)c2ccccc2)cc1
InChI:   InChI=1/C15H12BrN3O3S3/c16-11-6-7-12(24-11)25(21,22)19-13(10-4-2-1-3-5-10)14(20)18-15-17-8-9-23-15/h1-9,13,19H,(H,17,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.381 g/mol  logS: -5.82522  SlogP: 3.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20646  Sterimol/B1: 2.33465  Sterimol/B2: 4.52483  Sterimol/B3: 4.68376
  Sterimol/B4: 10.4652  Sterimol/L: 13.5765 
 
 Surface and Volume Properties
  Accessible surface: 622.799  Positive charged surface: 243.143  Negative charged surface: 379.656  Volume: 339.625
  Hydrophobic surface: 497.364  Hydrophilic surface: 125.435
 
 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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Ions/Tautomers related molecules: no related molecules available.