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ASINEX-ZINC05003330

 MMsINC code: MMs00432821
Type: Neutral
Formula: C18H12BrNO3S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc3c4c(oc3cc2)cccc4)cc1
InChI:   InChI=1/C18H12BrNO3S/c19-12-5-7-13(8-6-12)20-24(21,22)14-9-10-18-16(11-14)15-3-1-2-4-17(15)23-18/h1-11,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.268 g/mol  logS: -7.42912  SlogP: 5.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147205  Sterimol/B1: 3.34276  Sterimol/B2: 4.84665  Sterimol/B3: 5.15092
  Sterimol/B4: 7.08836  Sterimol/L: 13.1297 
 
 Surface and Volume Properties
  Accessible surface: 567.577  Positive charged surface: 242.978  Negative charged surface: 314.506  Volume: 315.125
  Hydrophobic surface: 472.444  Hydrophilic surface: 95.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.