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PUBCHEM-ZINC00651650

 MMsINC code: MMs02720501
Type: Neutral
Formula: C19H16Cl2N4O4S
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C
InChI:   InChI=1/C19H16Cl2N4O4S/c1-12(29-17-8-3-13(20)11-16(17)21)18(26)24-14-4-6-15(7-5-14)30(27,28)25-19-22-9-2-10-23-19/h2-12H,1H3,(H,24,26)(H,22,23,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.333 g/mol  logS: -6.39392  SlogP: 3.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555507  Sterimol/B1: 2.35635  Sterimol/B2: 3.76752  Sterimol/B3: 5.97749
  Sterimol/B4: 6.51525  Sterimol/L: 20.5205 
 
 Surface and Volume Properties
  Accessible surface: 701.163  Positive charged surface: 339.787  Negative charged surface: 361.376  Volume: 381.125
  Hydrophobic surface: 531.004  Hydrophilic surface: 170.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.