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ASINEX-ZINC04854500

 MMsINC code: MMs00383455
Type: Ionized
Formula: C14H13BrN3O2S-
SMILES:   Brc1ccc(cc1)-c1nnc(SCC(=O)[O-])n1CC(C)=C
InChI:   InChI=1/C14H14BrN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.247 g/mol  logS: -6.04605  SlogP: 2.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122303  Sterimol/B1: 2.79351  Sterimol/B2: 3.08686  Sterimol/B3: 4.60853
  Sterimol/B4: 6.30435  Sterimol/L: 16.827 
 
 Surface and Volume Properties
  Accessible surface: 543.186  Positive charged surface: 223.593  Negative charged surface: 319.592  Volume: 298.375
  Hydrophobic surface: 351.194  Hydrophilic surface: 191.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00383454
ASINEX-ZINC04854500