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COMGENEX-ZINC06708014

 MMsINC code: MMs01189839
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S1CC(=O)N(CCC(=O)NCc2ncccc2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C20H23N3O4S/c1-26-15-6-7-17(27-2)16(11-15)20-23(19(25)13-28-20)10-8-18(24)22-12-14-5-3-4-9-21-14/h3-7,9,11,20H,8,10,12-13H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.2644  SlogP: 2.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238843  Sterimol/B1: 2.08639  Sterimol/B2: 3.21825  Sterimol/B3: 7.40474
  Sterimol/B4: 9.9639  Sterimol/L: 15.7257 
 
 Surface and Volume Properties
  Accessible surface: 666.19  Positive charged surface: 476.719  Negative charged surface: 189.472  Volume: 373.875
  Hydrophobic surface: 526.533  Hydrophilic surface: 139.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.