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CHEMBRIDGE-ZINC01126323

 MMsINC code: MMs00665842
Type: Neutral
Formula: C20H19BrN2O6S
SMILES:   Brc1cc(ccc1)C1=NOC(C1)C(=O)Nc1sc(C(OC)=O)c(C)c1C(OCC)=O
InChI:   InChI=1/C20H19BrN2O6S/c1-4-28-19(25)15-10(2)16(20(26)27-3)30-18(15)22-17(24)14-9-13(23-29-14)11-6-5-7-12(21)8-11/h5-8,14H,4,9H2,1-3H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=108.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.35 g/mol  logS: -6.40399  SlogP: 3.91402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632787  Sterimol/B1: 2.50855  Sterimol/B2: 2.77498  Sterimol/B3: 6.50113
  Sterimol/B4: 11.8902  Sterimol/L: 18.7529 
 
 Surface and Volume Properties
  Accessible surface: 740.46  Positive charged surface: 391.251  Negative charged surface: 349.209  Volume: 398.125
  Hydrophobic surface: 575.281  Hydrophilic surface: 165.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.