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PUBCHEM-ZINC06173443

 MMsINC code: MMs03580005
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O3S/c24-19(20-13-18-21-16-8-1-2-9-17(16)22-18)14-6-5-7-15(12-14)27(25,26)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.01637  SlogP: 2.5438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706038  Sterimol/B1: 3.18831  Sterimol/B2: 4.34101  Sterimol/B3: 4.66293
  Sterimol/B4: 4.98274  Sterimol/L: 19.3429 
 
 Surface and Volume Properties
  Accessible surface: 655.432  Positive charged surface: 393.66  Negative charged surface: 261.773  Volume: 347
  Hydrophobic surface: 497.817  Hydrophilic surface: 157.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.