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IFLAB-ZINC02708405

 MMsINC code: MMs01997630
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C1OC(=O)c2c(C1)cccc2)C
InChI:   InChI=1/C22H23NO5S/c1-3-27-22(26)18-15-9-8-12(2)10-17(15)29-20(18)23-19(24)16-11-13-6-4-5-7-14(13)21(25)28-16/h4-7,12,16H,3,8-11H2,1-2H3,(H,23,24)/t12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=103.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.22489  SlogP: 3.76971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343701  Sterimol/B1: 2.47255  Sterimol/B2: 2.6032  Sterimol/B3: 4.46793
  Sterimol/B4: 10.1521  Sterimol/L: 19.5242 
 
 Surface and Volume Properties
  Accessible surface: 686.437  Positive charged surface: 424.183  Negative charged surface: 262.254  Volume: 379.125
  Hydrophobic surface: 521.851  Hydrophilic surface: 164.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.