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PUBCHEM-ZINC05596567

 MMsINC code: MMs03318460
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S1CCN(CC1)C(=O)C(NC(OC(C)(C)C)=O)Cc1ncc(OCc2ccccc2)cc1
InChI:   InChI=1/C24H31N3O4S/c1-24(2,3)31-23(29)26-21(22(28)27-11-13-32-14-12-27)15-19-9-10-20(16-25-19)30-17-18-7-5-4-6-8-18/h4-10,16,21H,11-15,17H2,1-3H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.57129  SlogP: 3.93817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969895  Sterimol/B1: 3.6871  Sterimol/B2: 4.262  Sterimol/B3: 5.50173
  Sterimol/B4: 9.27946  Sterimol/L: 19.9958 
 
 Surface and Volume Properties
  Accessible surface: 784.006  Positive charged surface: 518.747  Negative charged surface: 265.26  Volume: 443.75
  Hydrophobic surface: 628.19  Hydrophilic surface: 155.816
 
 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.