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PUBCHEM-ZINC01228431

 MMsINC code: MMs02790539
Type: Neutral
Formula: C19H16Cl2N4O4S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
InChI:   InChI=1/C19H16Cl2N4O4S/c1-12-8-9-22-19(23-12)25-30(27,28)15-5-3-14(4-6-15)24-18(26)11-29-17-7-2-13(20)10-16(17)21/h2-10H,11H2,1H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.333 g/mol  logS: -6.3801  SlogP: 3.91012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045215  Sterimol/B1: 2.47469  Sterimol/B2: 2.50786  Sterimol/B3: 5.72008
  Sterimol/B4: 8.18444  Sterimol/L: 21.6033 
 
 Surface and Volume Properties
  Accessible surface: 711.921  Positive charged surface: 345.843  Negative charged surface: 366.078  Volume: 383.625
  Hydrophobic surface: 555.349  Hydrophilic surface: 156.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.