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CHEMDIV-ZINC02455995

 MMsINC code: MMs00876012
Type: Neutral
Formula: C19H12BrNO3S
SMILES:   Brc1ccc(N(C(=O)c2sc-3c(c2)C(Oc2c-3cccc2)=O)C)cc1
InChI:   InChI=1/C19H12BrNO3S/c1-21(12-8-6-11(20)7-9-12)18(22)16-10-14-17(25-16)13-4-2-3-5-15(13)24-19(14)23/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.279 g/mol  logS: -7.42142  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806373  Sterimol/B1: 2.14944  Sterimol/B2: 2.8979  Sterimol/B3: 2.95844
  Sterimol/B4: 6.93058  Sterimol/L: 19.3381 
 
 Surface and Volume Properties
  Accessible surface: 578.152  Positive charged surface: 247.026  Negative charged surface: 331.126  Volume: 326.5
  Hydrophobic surface: 488.618  Hydrophilic surface: 89.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.