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AURORAFEINCHEMIE-ZINC05322919

 MMsINC code: MMs00473769
Type: Neutral
Formula: C24H31N3O2S
SMILES:   S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C24H31N3O2S/c1-16(2)17-8-10-20(11-9-17)26-23(28)21(12-13-30-3)27-24(29)22-14-18-6-4-5-7-19(18)15-25-22/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -6.17626  SlogP: 3.96727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257889  Sterimol/B1: 2.48815  Sterimol/B2: 4.66391  Sterimol/B3: 5.75752
  Sterimol/B4: 9.53364  Sterimol/L: 20.1195 
 
 Surface and Volume Properties
  Accessible surface: 761.619  Positive charged surface: 479.401  Negative charged surface: 282.218  Volume: 425.5
  Hydrophobic surface: 600.232  Hydrophilic surface: 161.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.