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PEAKDALE-ZINC01739802

 MMsINC code: MMs02614694
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CN1C(NCC=C)=CC(=O)N(C)C1=O
InChI:   InChI=1/C16H19N3O4S/c1-4-9-17-14-10-15(20)18(2)16(21)19(14)11-12-5-7-13(8-6-12)24(3,22)23/h4-8,10,17H,1,9,11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -2.72759  SlogP: 1.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937063  Sterimol/B1: 2.04599  Sterimol/B2: 3.65776  Sterimol/B3: 3.85314
  Sterimol/B4: 9.25701  Sterimol/L: 15.4965 
 
 Surface and Volume Properties
  Accessible surface: 576.808  Positive charged surface: 337.448  Negative charged surface: 239.36  Volume: 314.625
  Hydrophobic surface: 367.965  Hydrophilic surface: 208.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.