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NCID-ZINC01559419

 MMsINC code: MMs02222193
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S=C(N\N=C\c1ncc(OC(OCC)=O)cc1)N
InChI:   InChI=1/C10H12N4O3S/c1-2-16-10(15)17-8-4-3-7(12-6-8)5-13-14-9(11)18/h3-6H,2H2,1H3,(H3,11,14,18)/b13-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -2.21593  SlogP: 0.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219561  Sterimol/B1: 2.94149  Sterimol/B2: 3.19715  Sterimol/B3: 3.25828
  Sterimol/B4: 5.16374  Sterimol/L: 18.9543 
 
 Surface and Volume Properties
  Accessible surface: 519.152  Positive charged surface: 324.337  Negative charged surface: 194.815  Volume: 236
  Hydrophobic surface: 235.2  Hydrophilic surface: 283.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.