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CHEMBRIDGE-ZINC01201018

MMsINC code: MMs00686671

Type: Neutral
Formula: C20H30N2O4S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OCC)=O)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C20H30N2O4S/c1-5-22(6-2)19(24)16-13(4)15(20(25)26-7-3)18(27-16)21-17(23)14-11-9-8-10-12-14/h14H,5-12H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -5.12339  SlogP: 4.23402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705534  Sterimol/B1: 2.49348  Sterimol/B2: 3.38659  Sterimol/B3: 4.66453
  Sterimol/B4: 10.0534  Sterimol/L: 17.256 
 
 Surface and Volume Properties
  Accessible surface: 689.592  Positive charged surface: 496.703  Negative charged surface: 192.889  Volume: 381
  Hydrophobic surface: 553.367  Hydrophilic surface: 136.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.