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PUBCHEM-ZINC03760957

 MMsINC code: MMs03073349
Type: Neutral
Formula: C25H27NO3S
SMILES:   s1c(ccc1C)C(N1CCC(CC1)C(O)=O)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C25H27NO3S/c1-18-11-12-23(30-18)24(26-15-13-20(14-16-26)25(27)28)21-9-5-6-10-22(21)29-17-19-7-3-2-4-8-19/h2-12,20,24H,13-17H2,1H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.26727  SlogP: 5.88342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248367  Sterimol/B1: 2.13757  Sterimol/B2: 4.27904  Sterimol/B3: 6.47746
  Sterimol/B4: 9.74458  Sterimol/L: 17.0367 
 
 Surface and Volume Properties
  Accessible surface: 699.477  Positive charged surface: 436.237  Negative charged surface: 263.241  Volume: 413.75
  Hydrophobic surface: 603.584  Hydrophilic surface: 95.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.