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COMGENEX-ZINC04931782

 MMsINC code: MMs01171289
Type: Neutral
Formula: C22H34N2O3S
SMILES:   S1CC(N(C(=O)Nc2cc(ccc2)CC)C1CCCCC)C(OCC(C)C)=O
InChI:   InChI=1/C22H34N2O3S/c1-5-7-8-12-20-24(19(15-28-20)21(25)27-14-16(3)4)22(26)23-18-11-9-10-17(6-2)13-18/h9-11,13,16,19-20H,5-8,12,14-15H2,1-4H3,(H,23,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -6.54635  SlogP: 5.30387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710165  Sterimol/B1: 2.20364  Sterimol/B2: 2.3202  Sterimol/B3: 5.44911
  Sterimol/B4: 12.0846  Sterimol/L: 17.5085 
 
 Surface and Volume Properties
  Accessible surface: 757.505  Positive charged surface: 532.219  Negative charged surface: 225.285  Volume: 416.875
  Hydrophobic surface: 602.606  Hydrophilic surface: 154.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.