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COMGENEX-ZINC04875377

 MMsINC code: MMs01165100
Type: Neutral
Formula: C20H32N2O4S
SMILES:   S(Oc1cc(ccc1)CN(CC(C)C)C(=O)NC1CCCCC1)(=O)(=O)CC
InChI:   InChI=1/C20H32N2O4S/c1-4-27(24,25)26-19-12-8-9-17(13-19)15-22(14-16(2)3)20(23)21-18-10-6-5-7-11-18/h8-9,12-13,16,18H,4-7,10-11,14-15H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -4.06881  SlogP: 4.1818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757018  Sterimol/B1: 3.13237  Sterimol/B2: 4.44145  Sterimol/B3: 5.68922
  Sterimol/B4: 6.50631  Sterimol/L: 18.4666 
 
 Surface and Volume Properties
  Accessible surface: 676.051  Positive charged surface: 449.295  Negative charged surface: 226.757  Volume: 386.75
  Hydrophobic surface: 521.236  Hydrophilic surface: 154.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.