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ENAMINE-ZINC03270148

 MMsINC code: MMs01342058
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-/m0/s1

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Potential Energy
Epot(MMFF94)=68.197 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: 0.132529  Sterimol/B1: 2.1053  Sterimol/B2: 4.25582  Sterimol/B3: 5.77294
  Sterimol/B4: 7.67097  Sterimol/L: 17.1511 
 
 Surface and Volume Properties
  Accessible surface: 634.807  Positive charged surface: 276.735  Negative charged surface: 358.072  Volume: 350.75
  Hydrophobic surface: 469.669  Hydrophilic surface: 165.138
 
 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.