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ENAMINE-ZINC03407717

 MMsINC code: MMs01423810
Type: Ionized
Formula: C14H12BrN4O4S-
SMILES:   Brc1ccc(NC(=O)CSC2=NC(=O)C(=NN2)CCC(=O)[O-])cc1
InChI:   InChI=1/C14H13BrN4O4S/c15-8-1-3-9(4-2-8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,16,20)(H,21,22)(H,17,19,23)/p-1

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Potential Energy
Epot(MMFF94)=47.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.244 g/mol  logS: -5.08686  SlogP: 0.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306171  Sterimol/B1: 3.0619  Sterimol/B2: 3.54282  Sterimol/B3: 4.16412
  Sterimol/B4: 5.07219  Sterimol/L: 22.0727 
 
 Surface and Volume Properties
  Accessible surface: 616.356  Positive charged surface: 273.709  Negative charged surface: 342.647  Volume: 313.25
  Hydrophobic surface: 329.79  Hydrophilic surface: 286.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01423809
ENAMINE-ZINC03407717