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NCID-ZINC06004859

 MMsINC code: MMs02515599
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(n1c2c(cc1C1(C3NCC(C1)CC3)C(OC)=O)cccc2)c1ccccc1
InChI:   InChI=1/C23H24N2O4S/c1-29-22(26)23(14-16-11-12-20(23)24-15-16)21-13-17-7-5-6-10-19(17)25(21)30(27,28)18-8-3-2-4-9-18/h2-10,13,16,20,24H,11-12,14-15H2,1H3/t16-,20+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=465.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -4.70724  SlogP: 3.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440091  Sterimol/B1: 2.32711  Sterimol/B2: 4.03127  Sterimol/B3: 6.90497
  Sterimol/B4: 7.84753  Sterimol/L: 13.1357 
 
 Surface and Volume Properties
  Accessible surface: 572.197  Positive charged surface: 355.771  Negative charged surface: 211.492  Volume: 372.5
  Hydrophobic surface: 507.443  Hydrophilic surface: 64.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.