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IBS-ZINC01217506

 MMsINC code: MMs01762651
Type: Neutral
Formula: C17H10BrN3O2S
SMILES:   Brc1ccc(NC=2S\C(=C/3\c4c(NC\3=O)cccc4)\C(=O)N=2)cc1
InChI:   InChI=1/C17H10BrN3O2S/c18-9-5-7-10(8-6-9)19-17-21-16(23)14(24-17)13-11-3-1-2-4-12(11)20-15(13)22/h1-8H,(H,20,22)(H,19,21,23)/b14-13+

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Potential Energy
Epot(MMFF94)=78.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.256 g/mol  logS: -6.4602  SlogP: 3.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00707578  Sterimol/B1: 2.42127  Sterimol/B2: 2.55344  Sterimol/B3: 2.73931
  Sterimol/B4: 6.97568  Sterimol/L: 18.6107 
 
 Surface and Volume Properties
  Accessible surface: 570.214  Positive charged surface: 251.033  Negative charged surface: 319.181  Volume: 309.25
  Hydrophobic surface: 396.301  Hydrophilic surface: 173.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.