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NANOSIN-ZINC01921377

 MMsINC code: MMs02200046
Type: Neutral
Formula: C14H13BrN4O4S
SMILES:   Brc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccc2)cc1
InChI:   InChI=1/C14H13BrN4O4S/c15-10-6-8-12(9-7-10)24(22,23)19-18-14(21)13(20)17-16-11-4-2-1-3-5-11/h1-9,16,19H,(H,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=123.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.252 g/mol  logS: -4.5741  SlogP: 0.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208657  Sterimol/B1: 3.07008  Sterimol/B2: 3.69355  Sterimol/B3: 4.83289
  Sterimol/B4: 5.50913  Sterimol/L: 18.9631 
 
 Surface and Volume Properties
  Accessible surface: 606.531  Positive charged surface: 244.844  Negative charged surface: 361.687  Volume: 312.5
  Hydrophobic surface: 410.058  Hydrophilic surface: 196.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.