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ENAMINE-ZINC03524083

 MMsINC code: MMs01490743
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2ccc(cc2C)C)c(N2CCOCC2)cc1
InChI:   InChI=1/C24H31N3O4S/c1-18-6-8-22(19(2)16-18)25-24(28)21-17-20(32(29,30)27-10-4-3-5-11-27)7-9-23(21)26-12-14-31-15-13-26/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.87586  SlogP: 3.56694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746262  Sterimol/B1: 2.55079  Sterimol/B2: 4.01126  Sterimol/B3: 4.56791
  Sterimol/B4: 10.9026  Sterimol/L: 17.5674 
 
 Surface and Volume Properties
  Accessible surface: 732.599  Positive charged surface: 511.376  Negative charged surface: 221.223  Volume: 433.5
  Hydrophobic surface: 640.326  Hydrophilic surface: 92.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.