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PUBCHEM-ZINC04755019

 MMsINC code: MMs03166462
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C20H16N4O4S/c1-13-6-7-14(20-21-17-4-2-3-5-18(17)22-20)12-19(13)23-29(27,28)16-10-8-15(9-11-16)24(25)26/h2-12,23H,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=82.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -7.10278  SlogP: 4.24732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156501  Sterimol/B1: 2.45336  Sterimol/B2: 3.79993  Sterimol/B3: 5.53042
  Sterimol/B4: 9.5782  Sterimol/L: 15.7589 
 
 Surface and Volume Properties
  Accessible surface: 626.114  Positive charged surface: 288.417  Negative charged surface: 337.697  Volume: 352.25
  Hydrophobic surface: 439.171  Hydrophilic surface: 186.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.