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CHEMBLOCK-ZINC01438294

 MMsINC code: MMs00525590
Type: Neutral
Formula: C13H15BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C13H15BrN2O3S/c1-6(2)19-12(17)10-7(3)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-6,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.244 g/mol  logS: -4.3803  SlogP: 3.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2055  Sterimol/B1: 2.12024  Sterimol/B2: 3.7733  Sterimol/B3: 4.70689
  Sterimol/B4: 9.37363  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 514.074  Positive charged surface: 255.091  Negative charged surface: 258.983  Volume: 283
  Hydrophobic surface: 363.802  Hydrophilic surface: 150.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.