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IBS-ZINC02268229

 MMsINC code: MMs01819462
Type: Neutral
Formula: C13H11N5O3S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C13H11N5O3S2/c1-8-2-3-10-11(17-22-16-10)12(8)23(20,21)18-15-13(19)9-4-6-14-7-5-9/h2-7,18H,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.395 g/mol  logS: -2.96997  SlogP: 1.01802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934145  Sterimol/B1: 2.52532  Sterimol/B2: 3.57342  Sterimol/B3: 5.64095
  Sterimol/B4: 5.65097  Sterimol/L: 15.437 
 
 Surface and Volume Properties
  Accessible surface: 512.869  Positive charged surface: 310.797  Negative charged surface: 202.073  Volume: 277.375
  Hydrophobic surface: 267.87  Hydrophilic surface: 244.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.