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NANOSIN-ZINC01515599

 MMsINC code: MMs02198520
Type: Neutral
Formula: C17H15BrN2O2S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)CC)c2ncccc2c1
InChI:   InChI=1/C17H15BrN2O2S/c1-2-12-5-7-15(8-6-12)23(21,22)20-16-11-14(18)10-13-4-3-9-19-17(13)16/h3-11,20H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.289 g/mol  logS: -5.71479  SlogP: 4.36047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235389  Sterimol/B1: 3.72042  Sterimol/B2: 4.83639  Sterimol/B3: 5.49014
  Sterimol/B4: 6.24969  Sterimol/L: 13.949 
 
 Surface and Volume Properties
  Accessible surface: 568.128  Positive charged surface: 274.59  Negative charged surface: 288.144  Volume: 316
  Hydrophobic surface: 453.253  Hydrophilic surface: 114.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.