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FDA-ZINC00968276

 MMsINC code: MMs01725401
Type: Neutral
Formula: C24H27NO5S
SMILES:   S1C(Cc2ccc(OCC3(Oc4c(CC3)c(C)c(O)c(C)c4C)C)cc2)C(=O)NC1=O
InChI:   InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.548 g/mol  logS: -5.90388  SlogP: 4.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347026  Sterimol/B1: 2.10157  Sterimol/B2: 3.00189  Sterimol/B3: 3.99242
  Sterimol/B4: 8.20482  Sterimol/L: 20.1914 
 
 Surface and Volume Properties
  Accessible surface: 709.275  Positive charged surface: 429.321  Negative charged surface: 279.954  Volume: 409.375
  Hydrophobic surface: 493.07  Hydrophilic surface: 216.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.