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COMGENEX-ZINC06711397

 MMsINC code: MMs01191385
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1C(C)C(=O)N(CC(=O)NCc2cccnc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O3S/c1-13-18(24)22(12-17(23)21-11-14-4-3-9-20-10-14)19(26-13)15-5-7-16(25-2)8-6-15/h3-10,13,19H,11-12H2,1-2H3,(H,21,23)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.50639  SlogP: 2.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107202  Sterimol/B1: 2.1123  Sterimol/B2: 3.89944  Sterimol/B3: 4.03842
  Sterimol/B4: 11.9736  Sterimol/L: 14.858 
 
 Surface and Volume Properties
  Accessible surface: 641.594  Positive charged surface: 431.676  Negative charged surface: 209.918  Volume: 347.875
  Hydrophobic surface: 484.339  Hydrophilic surface: 157.255
 
 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.