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CHEMDIV-ZINC06800278

 MMsINC code: MMs01028789
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O4S/c1-12-3-5-13(6-4-12)14-11-15(18(2)24(21,22)17-14)16(20)19-7-9-23-10-8-19/h3-6,11H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.33271  SlogP: 0.71702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963561  Sterimol/B1: 3.38747  Sterimol/B2: 3.79127  Sterimol/B3: 4.5762
  Sterimol/B4: 7.58403  Sterimol/L: 15.236 
 
 Surface and Volume Properties
  Accessible surface: 564.112  Positive charged surface: 360.941  Negative charged surface: 203.171  Volume: 310
  Hydrophobic surface: 444.242  Hydrophilic surface: 119.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.