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IFLAB-ZINC00213906

 MMsINC code: MMs01977468
Type: Neutral
Formula: C11H14N4O2S
SMILES:   S(C(CC)C(OCC)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H14N4O2S/c1-3-7(11(16)17-4-2)18-10-8-9(13-5-12-8)14-6-15-10/h5-7H,3-4H2,1-2H3,(H,12,13,14,15)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -4.06896  SlogP: 1.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079155  Sterimol/B1: 2.34461  Sterimol/B2: 2.64827  Sterimol/B3: 4.08371
  Sterimol/B4: 8.43994  Sterimol/L: 13.8903 
 
 Surface and Volume Properties
  Accessible surface: 490.07  Positive charged surface: 361.47  Negative charged surface: 128.599  Volume: 241
  Hydrophobic surface: 295.418  Hydrophilic surface: 194.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.