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ASINEX-ZINC00380438

 MMsINC code: MMs00127296
Type: Neutral
Formula: C14H19N3O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C14H19N3O2S/c1-14(2,3)17-12(18)8-20-13-15-10-6-5-9(19-4)7-11(10)16-13/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -4.6323  SlogP: 2.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236988  Sterimol/B1: 2.37481  Sterimol/B2: 3.75405  Sterimol/B3: 4.25284
  Sterimol/B4: 4.87443  Sterimol/L: 18.8217 
 
 Surface and Volume Properties
  Accessible surface: 551.561  Positive charged surface: 373.177  Negative charged surface: 178.384  Volume: 281
  Hydrophobic surface: 369.723  Hydrophilic surface: 181.838
 
 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.