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PUBCHEM-ZINC06455254

 MMsINC code: MMs03742716
Type: Neutral
Formula: C20H12N4O4S
SMILES:   s1c2c(nc1C(C(=O)CN1N=C(c3c(cccc3)C1=O)C(O)=O)C#N)cccc2
InChI:   InChI=1/C20H12N4O4S/c21-9-13(18-22-14-7-3-4-8-16(14)29-18)15(25)10-24-19(26)12-6-2-1-5-11(12)17(23-24)20(27)28/h1-8,13H,10H2,(H,27,28)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=107.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.406 g/mol  logS: -5.01088  SlogP: 2.41728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987072  Sterimol/B1: 3.23115  Sterimol/B2: 4.90297  Sterimol/B3: 5.38103
  Sterimol/B4: 7.01563  Sterimol/L: 17.4508 
 
 Surface and Volume Properties
  Accessible surface: 639.726  Positive charged surface: 318.383  Negative charged surface: 321.343  Volume: 343
  Hydrophobic surface: 395.02  Hydrophilic surface: 244.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03742717
PUBCHEM-ZINC06455254