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ENAMINE-ZINC03575515

 MMsINC code: MMs01515587
Type: Neutral
Formula: C15H12BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\2/c3c(N=C/2O)c(ccc3)C)cc1
InChI:   InChI=1/C15H12BrN3O3S/c1-9-3-2-4-12-13(9)17-15(20)14(12)18-19-23(21,22)11-7-5-10(16)6-8-11/h2-8,19H,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.249 g/mol  logS: -5.33127  SlogP: 3.04172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11504  Sterimol/B1: 4.26976  Sterimol/B2: 4.65191  Sterimol/B3: 5.48197
  Sterimol/B4: 5.67625  Sterimol/L: 15.9096 
 
 Surface and Volume Properties
  Accessible surface: 574.452  Positive charged surface: 250.249  Negative charged surface: 324.203  Volume: 302.375
  Hydrophobic surface: 410.992  Hydrophilic surface: 163.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.