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CHEMSTAR-ZINC00672564

 MMsINC code: MMs01076164
Type: Neutral
Formula: C20H19BrN4O4S
SMILES:   Brc1cc(ccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C20H19BrN4O4S/c1-12-10-13(2)23-20(22-12)25-30(27,28)16-7-5-15(6-8-16)24-19(26)14-4-9-18(29-3)17(21)11-14/h4-11H,1-3H3,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=50.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.366 g/mol  logS: -6.28886  SlogP: 3.91764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427333  Sterimol/B1: 2.3052  Sterimol/B2: 2.87513  Sterimol/B3: 5.46057
  Sterimol/B4: 7.9587  Sterimol/L: 19.7852 
 
 Surface and Volume Properties
  Accessible surface: 692.855  Positive charged surface: 366.095  Negative charged surface: 326.76  Volume: 396.5
  Hydrophobic surface: 549.103  Hydrophilic surface: 143.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.