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PUBCHEM-ZINC04622459

 MMsINC code: MMs03142768
Type: Neutral
Formula: C17H13BrClNO6S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C(OC3CCOC3=O)=O)c(Cl)cc2)cc1
InChI:   InChI=1/C17H13BrClNO6S/c18-10-1-3-11(4-2-10)20-27(23,24)12-5-6-14(19)13(9-12)16(21)26-15-7-8-25-17(15)22/h1-6,9,15,20H,7-8H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.715 g/mol  logS: -6.01191  SlogP: 3.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117022  Sterimol/B1: 2.14028  Sterimol/B2: 3.98684  Sterimol/B3: 5.75001
  Sterimol/B4: 7.62736  Sterimol/L: 17.1939 
 
 Surface and Volume Properties
  Accessible surface: 637.16  Positive charged surface: 277.313  Negative charged surface: 359.846  Volume: 345.875
  Hydrophobic surface: 468.434  Hydrophilic surface: 168.726
 
 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.