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ENAMINE-ZINC03608372

 MMsINC code: MMs01523234
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCCc1ccc(OC)cc1)C
InChI:   InChI=1/C22H24N2O4S/c1-28-16-9-7-15(8-10-16)11-13-23-20(25)19(12-14-29-2)24-21(26)17-5-3-4-6-18(17)22(24)27/h3-10,19H,11-14H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.1807  SlogP: 2.77177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537597  Sterimol/B1: 4.03897  Sterimol/B2: 4.2354  Sterimol/B3: 4.45175
  Sterimol/B4: 8.24961  Sterimol/L: 19.7609 
 
 Surface and Volume Properties
  Accessible surface: 720.995  Positive charged surface: 433.788  Negative charged surface: 287.208  Volume: 389.75
  Hydrophobic surface: 579.193  Hydrophilic surface: 141.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.