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ENAMINE-ZINC06846857

 MMsINC code: MMs01704004
Type: Ionized
Formula: C14H9BrN3O3S-
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C14H10BrN3O3S/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-9-2-4-10(5-3-9)22(16,20)21/h1-7H,(H3,16,17,18,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.214 g/mol  logS: -5.30074  SlogP: 2.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842528  Sterimol/B1: 2.4413  Sterimol/B2: 4.2259  Sterimol/B3: 4.85077
  Sterimol/B4: 7.14351  Sterimol/L: 14.6019 
 
 Surface and Volume Properties
  Accessible surface: 523.333  Positive charged surface: 204.061  Negative charged surface: 319.272  Volume: 283.125
  Hydrophobic surface: 321.877  Hydrophilic surface: 201.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01704003
ENAMINE-ZINC06846857