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PUBCHEM-ZINC03283303

 MMsINC code: MMs03010920
Type: Neutral
Formula: C23H16Br2N4O3S
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)c1c2nc3c(nc2n(c1N)-c1ccc(OC)cc1)cccc3
InChI:   InChI=1/C23H16Br2N4O3S/c1-32-15-9-7-14(8-10-15)29-22(26)21(33(30,31)19-12-13(24)6-11-16(19)25)20-23(29)28-18-5-3-2-4-17(18)27-20/h2-12H,26H2,1H3

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Potential Energy
Epot(MMFF94)=167.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.28 g/mol  logS: -8.59812  SlogP: 5.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115553  Sterimol/B1: 4.15307  Sterimol/B2: 4.58492  Sterimol/B3: 6.79496
  Sterimol/B4: 9.70598  Sterimol/L: 16.0245 
 
 Surface and Volume Properties
  Accessible surface: 719.761  Positive charged surface: 338.05  Negative charged surface: 381.711  Volume: 433.875
  Hydrophobic surface: 601.93  Hydrophilic surface: 117.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.