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CHEMDIV-ZINC02718556

MMsINC code: MMs00885694

Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1OC)C)c1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-15-19(28-16-11-7-6-8-12-16)20(24(23-15)22(2,3)4)27-21(25)17-13-9-10-14-18(17)26-5/h6-14H,1-5H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.33091  SlogP: 5.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238494  Sterimol/B1: 2.48524  Sterimol/B2: 4.9469  Sterimol/B3: 6.92553
  Sterimol/B4: 7.88062  Sterimol/L: 14.4456 
 
 Surface and Volume Properties
  Accessible surface: 667.145  Positive charged surface: 414.188  Negative charged surface: 252.957  Volume: 384.5
  Hydrophobic surface: 599.552  Hydrophilic surface: 67.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.