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CHEMDIV-ZINC03048107

 MMsINC code: MMs00908032
Type: Neutral
Formula: C20H19BrN2O5S
SMILES:   Brc1ccccc1NC(=O)c1oc2c(cc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChI:   InChI=1/C20H19BrN2O5S/c1-13-15-12-14(29(25,26)23-8-10-27-11-9-23)6-7-18(15)28-19(13)20(24)22-17-5-3-2-4-16(17)21/h2-7,12H,8-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.351 g/mol  logS: -6.40902  SlogP: 3.77692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445928  Sterimol/B1: 1.969  Sterimol/B2: 3.50661  Sterimol/B3: 4.18821
  Sterimol/B4: 7.50976  Sterimol/L: 19.8354 
 
 Surface and Volume Properties
  Accessible surface: 677.573  Positive charged surface: 376.765  Negative charged surface: 295.156  Volume: 381.75
  Hydrophobic surface: 578.148  Hydrophilic surface: 99.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.