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CHEMBRIDGE-ZINC00951580

 MMsINC code: MMs00647846
Type: Neutral
Formula: C21H21NO4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1oc2c(c1)cccc2)C
InChI:   InChI=1/C21H21NO4S/c1-3-25-21(24)18-14-9-8-12(2)10-17(14)27-20(18)22-19(23)16-11-13-6-4-5-7-15(13)26-16/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -7.2311  SlogP: 5.04804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245082  Sterimol/B1: 2.13414  Sterimol/B2: 2.49306  Sterimol/B3: 4.6734
  Sterimol/B4: 9.61864  Sterimol/L: 19.1864 
 
 Surface and Volume Properties
  Accessible surface: 664.79  Positive charged surface: 417.129  Negative charged surface: 242.697  Volume: 357.375
  Hydrophobic surface: 544.908  Hydrophilic surface: 119.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.