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IBS-ZINC02358419

 MMsINC code: MMs01842515
Type: Neutral
Formula: C11H9N5O2S
SMILES:   S(CN1C(=O)c2c(cccc2)C1=O)c1nc([nH]n1)N
InChI:   InChI=1/C11H9N5O2S/c12-10-13-11(15-14-10)19-5-16-8(17)6-3-1-2-4-7(6)9(16)18/h1-4H,5H2,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.292 g/mol  logS: -3.97883  SlogP: 0.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778265  Sterimol/B1: 2.40025  Sterimol/B2: 3.40119  Sterimol/B3: 3.91298
  Sterimol/B4: 6.13326  Sterimol/L: 13.7148 
 
 Surface and Volume Properties
  Accessible surface: 459.462  Positive charged surface: 267.692  Negative charged surface: 191.77  Volume: 227.375
  Hydrophobic surface: 199.565  Hydrophilic surface: 259.897
 
 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.