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CHEMDIV-ZINC00631040

 MMsINC code: MMs00856033
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C14H13BrN2O3S/c1-10(18)16-12-6-8-14(9-7-12)21(19,20)17-13-4-2-11(15)3-5-13/h2-9,17H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -4.34656  SlogP: 3.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130217  Sterimol/B1: 3.92259  Sterimol/B2: 3.9963  Sterimol/B3: 5.16974
  Sterimol/B4: 6.69796  Sterimol/L: 13.9688 
 
 Surface and Volume Properties
  Accessible surface: 538.119  Positive charged surface: 246.621  Negative charged surface: 291.499  Volume: 287.625
  Hydrophobic surface: 405.842  Hydrophilic surface: 132.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.