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COMGENEX-ZINC05097171

 MMsINC code: MMs01174956
Type: Neutral
Formula: C21H29NO3S
SMILES:   S1CC(N(C(=O)C2CC2c2ccccc2)C1CC(C)C)C(OCCC)=O
InChI:   InChI=1/C21H29NO3S/c1-4-10-25-21(24)18-13-26-19(11-14(2)3)22(18)20(23)17-12-16(17)15-8-6-5-7-9-15/h5-9,14,16-19H,4,10-13H2,1-3H3/t16-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.533 g/mol  logS: -4.98616  SlogP: 4.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109241  Sterimol/B1: 2.24729  Sterimol/B2: 3.08758  Sterimol/B3: 5.42791
  Sterimol/B4: 12.2482  Sterimol/L: 15.6349 
 
 Surface and Volume Properties
  Accessible surface: 667.451  Positive charged surface: 434.568  Negative charged surface: 232.883  Volume: 378.75
  Hydrophobic surface: 530.327  Hydrophilic surface: 137.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.