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NCID-ZINC05537543

 MMsINC code: MMs02470782
Type: Neutral
Formula: C20H13N3O5S
SMILES:   S(=O)(=O)(N\1c2ncccc2C(=O)/C/1=C\c1ccc([N+](=O)[O-])cc1)c1cc
ccc1
InChI:   InChI=1/C20H13N3O5S/c24-19-17-7-4-12-21-20(17)22(29(27,28)16-5-2-1-3-6-16)18(19)13-14-8-10-15(11-9-14)23(25)26/h1-13H/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.406 g/mol  logS: -5.75867  SlogP: 3.4225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124914  Sterimol/B1: 2.42408  Sterimol/B2: 2.51906  Sterimol/B3: 5.77563
  Sterimol/B4: 10.1148  Sterimol/L: 15.8715 
 
 Surface and Volume Properties
  Accessible surface: 601.241  Positive charged surface: 281.015  Negative charged surface: 320.226  Volume: 342.375
  Hydrophobic surface: 429.999  Hydrophilic surface: 171.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.