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ASINEX-ZINC02477880

 MMsINC code: MMs00272547
Type: Neutral
Formula: C10H12N2O4S
SMILES:   s1cc(nc1N)C1(CC(OC1)=O)C(OCC)=O
InChI:   InChI=1/C10H12N2O4S/c1-2-15-8(14)10(3-7(13)16-5-10)6-4-17-9(11)12-6/h4H,2-3,5H2,1H3,(H2,11,12)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -1.68851  SlogP: 0.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182129  Sterimol/B1: 3.49127  Sterimol/B2: 3.51079  Sterimol/B3: 3.64393
  Sterimol/B4: 7.20232  Sterimol/L: 12.147 
 
 Surface and Volume Properties
  Accessible surface: 449.59  Positive charged surface: 268.463  Negative charged surface: 181.127  Volume: 218.375
  Hydrophobic surface: 241.687  Hydrophilic surface: 207.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.