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CHEMBLOCK-ZINC04722314

 MMsINC code: MMs00573698
Type: Neutral
Formula: C17H18BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2c3c(CC2C)cccc3)c(OC)cc1C
InChI:   InChI=1/C17H18BrNO3S/c1-11-8-16(22-3)17(10-14(11)18)23(20,21)19-12(2)9-13-6-4-5-7-15(13)19/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.305 g/mol  logS: -4.93462  SlogP: 3.90599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1487  Sterimol/B1: 2.53346  Sterimol/B2: 4.26129  Sterimol/B3: 5.64978
  Sterimol/B4: 5.77638  Sterimol/L: 13.4852 
 
 Surface and Volume Properties
  Accessible surface: 538.918  Positive charged surface: 286.744  Negative charged surface: 252.174  Volume: 321
  Hydrophobic surface: 468.043  Hydrophilic surface: 70.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.