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PUBCHEM-ZINC04252337

 MMsINC code: MMs03107341
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(CC(=O)NC)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C11H13N3O2S/c1-12-10(15)6-17-11-13-8-4-3-7(16-2)5-9(8)14-11/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -3.65067  SlogP: 1.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794436  Sterimol/B1: 2.37517  Sterimol/B2: 2.37562  Sterimol/B3: 3.22702
  Sterimol/B4: 4.74938  Sterimol/L: 17.5032 
 
 Surface and Volume Properties
  Accessible surface: 479.084  Positive charged surface: 342.442  Negative charged surface: 136.642  Volume: 228.625
  Hydrophobic surface: 324.702  Hydrophilic surface: 154.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.