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IFLAB-ZINC02695376

 MMsINC code: MMs01994932
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-15-6-5-13-24(14-15)29(26,27)18-11-9-17(10-12-18)23-22(25)21-16(2)19-7-3-4-8-20(19)28-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.98307  SlogP: 4.41412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057547  Sterimol/B1: 2.59258  Sterimol/B2: 4.29016  Sterimol/B3: 4.71651
  Sterimol/B4: 7.34856  Sterimol/L: 19.3199 
 
 Surface and Volume Properties
  Accessible surface: 671.898  Positive charged surface: 414.735  Negative charged surface: 251.072  Volume: 381.125
  Hydrophobic surface: 549.99  Hydrophilic surface: 121.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.