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COMGENEX-ZINC04732472

 MMsINC code: MMs01155911
Type: Neutral
Formula: C24H29NO3S
SMILES:   S1CCN(C(=O)C2CCCCC2)C1c1cc(OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C24H29NO3S/c1-27-21-13-12-20(16-22(21)28-17-18-8-4-2-5-9-18)24-25(14-15-29-24)23(26)19-10-6-3-7-11-19/h2,4-5,8-9,12-13,16,19,24H,3,6-7,10-11,14-15,17H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -6.16965  SlogP: 5.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123659  Sterimol/B1: 2.27031  Sterimol/B2: 3.04584  Sterimol/B3: 6.78383
  Sterimol/B4: 9.28126  Sterimol/L: 19.5253 
 
 Surface and Volume Properties
  Accessible surface: 713.13  Positive charged surface: 496.929  Negative charged surface: 216.2  Volume: 406.125
  Hydrophobic surface: 637.189  Hydrophilic surface: 75.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.