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ENAMINE-ZINC03524077

 MMsINC code: MMs01490738
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cccc(C)c2C)c(N2CCOCC2)cc1
InChI:   InChI=1/C24H31N3O4S/c1-18-7-6-8-22(19(18)2)25-24(28)21-17-20(32(29,30)27-11-4-3-5-12-27)9-10-23(21)26-13-15-31-16-14-26/h6-10,17H,3-5,11-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.865 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: 0.100652  Sterimol/B1: 2.26965  Sterimol/B2: 3.88237  Sterimol/B3: 4.2223
  Sterimol/B4: 12.1235  Sterimol/L: 16.5088 
 
 Surface and Volume Properties
  Accessible surface: 724.217  Positive charged surface: 507.041  Negative charged surface: 217.175  Volume: 433
  Hydrophobic surface: 633.856  Hydrophilic surface: 90.361
 
 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.