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COMGENEX-ZINC06688445

 MMsINC code: MMs01183404
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(CC(=O)N(Cc1c(noc1C)-c1ccccc1)CC1CCC=CC1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-19(21(22-27-16)18-11-7-4-8-12-18)14-23(20(24)15-28(2,25)26)13-17-9-5-3-6-10-17/h3-5,7-8,11-12,17H,6,9-10,13-15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.90116  SlogP: 3.64592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287247  Sterimol/B1: 2.56514  Sterimol/B2: 5.87527  Sterimol/B3: 7.0494
  Sterimol/B4: 7.1054  Sterimol/L: 14.1259 
 
 Surface and Volume Properties
  Accessible surface: 643.27  Positive charged surface: 354.634  Negative charged surface: 288.636  Volume: 378
  Hydrophobic surface: 504.85  Hydrophilic surface: 138.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.