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CHEMDIV-ZINC03030015

 MMsINC code: MMs00905091
Type: Neutral
Formula: C25H31NO3S
SMILES:   S(CC(=O)NCc1ccc(cc1)C)C1CC2(Oc3c1cc(OCC)cc3)CCCC2
InChI:   InChI=1/C25H31NO3S/c1-3-28-20-10-11-22-21(14-20)23(15-25(29-22)12-4-5-13-25)30-17-24(27)26-16-19-8-6-18(2)7-9-19/h6-11,14,23H,3-5,12-13,15-17H2,1-2H3,(H,26,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -6.49921  SlogP: 5.94162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398768  Sterimol/B1: 2.06796  Sterimol/B2: 3.32053  Sterimol/B3: 4.2525
  Sterimol/B4: 12.311  Sterimol/L: 20.9533 
 
 Surface and Volume Properties
  Accessible surface: 768.543  Positive charged surface: 520.096  Negative charged surface: 248.447  Volume: 424.875
  Hydrophobic surface: 662.319  Hydrophilic surface: 106.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.