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KEYORGANICS-ZINC04110167

MMsINC code: MMs02124653

Type: Neutral
Formula: C21H24N2O3S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1cc(OC(=O)NCCCC)ccc1
InChI:   InChI=1/C21H24N2O3S/c1-2-3-12-22-21(25)26-18-11-7-10-17(13-18)20-23(19(24)15-27-20)14-16-8-5-4-6-9-16/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.44595  SlogP: 4.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048794  Sterimol/B1: 3.68123  Sterimol/B2: 3.70184  Sterimol/B3: 5.74224
  Sterimol/B4: 6.90686  Sterimol/L: 18.3183 
 
 Surface and Volume Properties
  Accessible surface: 672.463  Positive charged surface: 424.498  Negative charged surface: 247.965  Volume: 372.25
  Hydrophobic surface: 519.876  Hydrophilic surface: 152.587
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.