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PUBCHEM-ZINC04310238

 MMsINC code: MMs03113120
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCc1ccc(OC)cc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C24H31N3O5S/c1-17-4-10-22(11-5-17)33(30,31)27-14-12-20(13-15-27)24(29)26-18(2)23(28)25-16-19-6-8-21(32-3)9-7-19/h4-11,18,20H,12-16H2,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -4.57185  SlogP: 2.49182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426982  Sterimol/B1: 1.969  Sterimol/B2: 3.49742  Sterimol/B3: 4.19612
  Sterimol/B4: 9.52661  Sterimol/L: 21.6294 
 
 Surface and Volume Properties
  Accessible surface: 793.546  Positive charged surface: 517.826  Negative charged surface: 275.72  Volume: 444.75
  Hydrophobic surface: 630.291  Hydrophilic surface: 163.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.