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CHEMBLOCK-ZINC00668612

 MMsINC code: MMs00506093
Type: Neutral
Formula: C20H21NO3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C20H21NO3S/c1-24-20(23)17-13-9-5-6-10-16(13)25-19(17)21-18(22)15-11-14(15)12-7-3-2-4-8-12/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,21,22)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=82.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -4.83354  SlogP: 4.15564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513225  Sterimol/B1: 1.969  Sterimol/B2: 3.19506  Sterimol/B3: 4.84453
  Sterimol/B4: 9.09267  Sterimol/L: 18.226 
 
 Surface and Volume Properties
  Accessible surface: 637.668  Positive charged surface: 408.268  Negative charged surface: 229.399  Volume: 339.25
  Hydrophobic surface: 550.791  Hydrophilic surface: 86.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.