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CHEMDIV-ZINC02950328

 MMsINC code: MMs00897122
Type: Neutral
Formula: C19H10Cl4N4O5S
SMILES:   Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)N(C2=O)c1ccc(S(=O)(=O)Nc2nccnc2O
C)cc1
InChI:   InChI=1/C19H10Cl4N4O5S/c1-32-17-16(24-6-7-25-17)26-33(30,31)9-4-2-8(3-5-9)27-18(28)10-11(19(27)29)13(21)15(23)14(22)12(10)20/h2-7H,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.19 g/mol  logS: -6.51421  SlogP: 4.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964283  Sterimol/B1: 2.17618  Sterimol/B2: 5.00538  Sterimol/B3: 5.33098
  Sterimol/B4: 7.1923  Sterimol/L: 19.1662 
 
 Surface and Volume Properties
  Accessible surface: 694.595  Positive charged surface: 320.804  Negative charged surface: 373.792  Volume: 401.125
  Hydrophobic surface: 528.59  Hydrophilic surface: 166.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.