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CHEMDIV-ZINC05065964

 MMsINC code: MMs00986189
Type: Neutral
Formula: C25H37NO3S
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)C1CC2(Oc3c1cc(OCC)cc3)CCCCC2
InChI:   InChI=1/C25H37NO3S/c1-4-28-20-8-9-22-21(13-20)23(14-25(29-22)10-6-5-7-11-25)30-17-24(27)26-15-18(2)12-19(3)16-26/h8-9,13,18-19,23H,4-7,10-12,14-17H2,1-3H3/t18-,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.641 g/mol  logS: -5.82431  SlogP: 5.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463225  Sterimol/B1: 2.08576  Sterimol/B2: 3.26212  Sterimol/B3: 4.27193
  Sterimol/B4: 12.4638  Sterimol/L: 17.9932 
 
 Surface and Volume Properties
  Accessible surface: 750.432  Positive charged surface: 552.573  Negative charged surface: 197.859  Volume: 437
  Hydrophobic surface: 624.003  Hydrophilic surface: 126.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.