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ASINEX-ZINC00124847

 MMsINC code: MMs00079111
Type: Neutral
Formula: C12H12N2O3S
SMILES:   s1ccnc1NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C12H12N2O3S/c1-16-9-4-3-8(7-10(9)17-2)11(15)14-12-13-5-6-18-12/h3-7H,1-2H3,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -2.927  SlogP: 2.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807735  Sterimol/B1: 1.97635  Sterimol/B2: 2.37322  Sterimol/B3: 2.37825
  Sterimol/B4: 7.51283  Sterimol/L: 15.431 
 
 Surface and Volume Properties
  Accessible surface: 480.911  Positive charged surface: 328.701  Negative charged surface: 152.21  Volume: 235.5
  Hydrophobic surface: 393.933  Hydrophilic surface: 86.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.