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COMGENEX-ZINC04421942

 MMsINC code: MMs01138499
Type: Neutral
Formula: C20H28N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H28N2O4S/c1-13(23)22-16(19(24)21-15-7-5-4-6-8-15)12-27-20(22)14-9-10-17(25-2)18(11-14)26-3/h9-11,15-16,20H,4-8,12H2,1-3H3,(H,21,24)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -4.1983  SlogP: 3.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175593  Sterimol/B1: 2.56813  Sterimol/B2: 3.50562  Sterimol/B3: 6.93833
  Sterimol/B4: 8.71354  Sterimol/L: 15.752 
 
 Surface and Volume Properties
  Accessible surface: 655.119  Positive charged surface: 500.837  Negative charged surface: 154.282  Volume: 372.25
  Hydrophobic surface: 549.305  Hydrophilic surface: 105.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.