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NCID-ZINC01657681

 MMsINC code: MMs02295760
Type: Neutral
Formula: C10H9N3O4S
SMILES:   s1cc(N)c(N2C=CC(=O)NC2=O)c1C(OC)=O
InChI:   InChI=1/C10H9N3O4S/c1-17-9(15)8-7(5(11)4-18-8)13-3-2-6(14)12-10(13)16/h2-4H,11H2,1H3,(H,12,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -2.0402  SlogP: 0.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162363  Sterimol/B1: 3.61263  Sterimol/B2: 3.95551  Sterimol/B3: 4.58016
  Sterimol/B4: 6.66873  Sterimol/L: 11.2567 
 
 Surface and Volume Properties
  Accessible surface: 439.282  Positive charged surface: 253.465  Negative charged surface: 185.817  Volume: 215.5
  Hydrophobic surface: 249.95  Hydrophilic surface: 189.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.