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CHEMDIV-ZINC06800327

MMsINC code: MMs01028840

Type: Neutral
Formula: C16H21N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H21N3O4S/c1-5-11(2)17-16(20)15-10-14(18-24(21,22)19(15)3)12-6-8-13(23-4)9-7-12/h6-11H,5H2,1-4H3,(H,17,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -3.57987  SlogP: 1.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740065  Sterimol/B1: 2.19743  Sterimol/B2: 2.51768  Sterimol/B3: 5.34227
  Sterimol/B4: 9.83925  Sterimol/L: 15.1223 
 
 Surface and Volume Properties
  Accessible surface: 600.697  Positive charged surface: 382.83  Negative charged surface: 217.867  Volume: 319.75
  Hydrophobic surface: 435.199  Hydrophilic surface: 165.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.