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IFLAB-ZINC02708321

 MMsINC code: MMs01997591
Type: Neutral
Formula: C22H23NO4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1oc2c(c1)cccc2)CC
InChI:   InChI=1/C22H23NO4S/c1-3-13-9-10-15-18(11-13)28-21(19(15)22(25)26-4-2)23-20(24)17-12-14-7-5-6-8-16(14)27-17/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=77.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -7.74632  SlogP: 5.43814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237573  Sterimol/B1: 2.27438  Sterimol/B2: 3.29346  Sterimol/B3: 3.44199
  Sterimol/B4: 10.2176  Sterimol/L: 19.589 
 
 Surface and Volume Properties
  Accessible surface: 689.912  Positive charged surface: 432.352  Negative charged surface: 251.721  Volume: 371.75
  Hydrophobic surface: 569.101  Hydrophilic surface: 120.811
 
 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.