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CHEMDIV-ZINC01073110

 MMsINC code: MMs00862194
Type: Neutral
Formula: C18H19BrN2O3S
SMILES:   Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H19BrN2O3S/c1-12-16(17-11-13(19)3-8-18(17)21-12)9-10-20-25(22,23)15-6-4-14(24-2)5-7-15/h3-8,11,20-21H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.331 g/mol  logS: -4.79629  SlogP: 3.76839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150703  Sterimol/B1: 2.54296  Sterimol/B2: 3.32411  Sterimol/B3: 6.44755
  Sterimol/B4: 8.59112  Sterimol/L: 13.7799 
 
 Surface and Volume Properties
  Accessible surface: 642.069  Positive charged surface: 331.651  Negative charged surface: 305.423  Volume: 347.5
  Hydrophobic surface: 521.28  Hydrophilic surface: 120.789
 
 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.