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IBS-ZINC01251931

 MMsINC code: MMs01764303
Type: Neutral
Formula: C15H11BrN2O3S
SMILES:   Brc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1sccn1
InChI:   InChI=1/C15H11BrN2O3S/c1-8(19)11-12(9-2-4-10(16)5-3-9)18(14(21)13(11)20)15-17-6-7-22-15/h2-7,11-12H,1H3/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.234 g/mol  logS: -4.38602  SlogP: 2.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190887  Sterimol/B1: 3.30795  Sterimol/B2: 4.34541  Sterimol/B3: 4.75946
  Sterimol/B4: 7.63416  Sterimol/L: 12.7351 
 
 Surface and Volume Properties
  Accessible surface: 511.567  Positive charged surface: 229.525  Negative charged surface: 282.042  Volume: 289.875
  Hydrophobic surface: 392.776  Hydrophilic surface: 118.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.