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CHEMDIV-ZINC06800318

 MMsINC code: MMs01028830
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C16H19N3O4S/c1-18-15(16(20)19-9-3-4-10-19)11-14(17-24(18,21)22)12-5-7-13(23-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.17007  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085976  Sterimol/B1: 2.91881  Sterimol/B2: 3.24551  Sterimol/B3: 5.16148
  Sterimol/B4: 7.88274  Sterimol/L: 15.698 
 
 Surface and Volume Properties
  Accessible surface: 571.289  Positive charged surface: 382.942  Negative charged surface: 188.347  Volume: 311
  Hydrophobic surface: 453.239  Hydrophilic surface: 118.05
 
 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.