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IFLAB-ZINC04315495

 MMsINC code: MMs02039628
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S(CCNC(=O)C(C)(C)C)c1[nH]c(cn1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O2S/c1-17(2,3)15(21)18-9-10-23-16-19-11-14(20-16)12-5-7-13(22-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.84304  SlogP: 3.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153826  Sterimol/B1: 3.30672  Sterimol/B2: 3.624  Sterimol/B3: 3.62431
  Sterimol/B4: 4.7995  Sterimol/L: 22.166 
 
 Surface and Volume Properties
  Accessible surface: 636.233  Positive charged surface: 430.374  Negative charged surface: 205.859  Volume: 328.125
  Hydrophobic surface: 459.635  Hydrophilic surface: 176.598
 
 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.