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COMGENEX-ZINC00745081

 MMsINC code: MMs01126935
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)Cc2ccccc2)C1C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C20H27NO3S/c1-2-24-20(23)17-14-25-19(16-11-7-4-8-12-16)21(17)18(22)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-17,19H,2,4,7-8,11-14H2,1H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -5.41769  SlogP: 3.64257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108763  Sterimol/B1: 3.17185  Sterimol/B2: 3.20373  Sterimol/B3: 3.98783
  Sterimol/B4: 10.2115  Sterimol/L: 15.9094 
 
 Surface and Volume Properties
  Accessible surface: 618.549  Positive charged surface: 428.361  Negative charged surface: 190.188  Volume: 354.75
  Hydrophobic surface: 537.438  Hydrophilic surface: 81.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.