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CHEMBRIDGE-ZINC00986505

 MMsINC code: MMs00649839
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C16H23N3O4S/c1-4-23-16(20)19-7-5-18(6-8-19)15(24)17-12-9-13(21-2)11-14(10-12)22-3/h9-11H,4-8H2,1-3H3,(H,17,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -3.49599  SlogP: 2.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137507  Sterimol/B1: 2.07594  Sterimol/B2: 3.72562  Sterimol/B3: 5.81138
  Sterimol/B4: 9.90967  Sterimol/L: 15.8403 
 
 Surface and Volume Properties
  Accessible surface: 625.067  Positive charged surface: 471.3  Negative charged surface: 153.767  Volume: 332.625
  Hydrophobic surface: 464.256  Hydrophilic surface: 160.811
 
 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.