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COMGENEX-ZINC04592036

MMsINC code: MMs01151094

Type: Neutral
Formula: C21H24N2O4S
SMILES:   S1CCN(C(=O)NCC(OCC)=O)C1c1ccccc1OCc1ccccc1
InChI:   InChI=1/C21H24N2O4S/c1-2-26-19(24)14-22-21(25)23-12-13-28-20(23)17-10-6-7-11-18(17)27-15-16-8-4-3-5-9-16/h3-11,20H,2,12-15H2,1H3,(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.84135  SlogP: 3.9476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467052  Sterimol/B1: 3.63511  Sterimol/B2: 4.41131  Sterimol/B3: 4.88388
  Sterimol/B4: 6.2507  Sterimol/L: 21.1022 
 
 Surface and Volume Properties
  Accessible surface: 694.072  Positive charged surface: 460.002  Negative charged surface: 234.07  Volume: 381.25
  Hydrophobic surface: 566.85  Hydrophilic surface: 127.222
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.