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MAYBRIDGE-ZINC03138590

 MMsINC code: MMs02161652
Type: Neutral
Formula: C24H29NO3S
SMILES:   S(CC(=O)c1cc2c(cc1CC)C(CCC2(C)C)(C)C)c1ncccc1C(O)=O
InChI:   InChI=1/C24H29NO3S/c1-6-15-12-18-19(24(4,5)10-9-23(18,2)3)13-17(15)20(26)14-29-21-16(22(27)28)8-7-11-25-21/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -8.45431  SlogP: 5.66617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508304  Sterimol/B1: 2.53705  Sterimol/B2: 2.63368  Sterimol/B3: 4.62689
  Sterimol/B4: 9.45318  Sterimol/L: 17.6958 
 
 Surface and Volume Properties
  Accessible surface: 677.421  Positive charged surface: 450.098  Negative charged surface: 227.324  Volume: 403.375
  Hydrophobic surface: 450.444  Hydrophilic surface: 226.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02161653
MAYBRIDGE-ZINC03138590