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COMGENEX-ZINC04157485

 MMsINC code: MMs01129702
Type: Tautomer
Formula: C16H21N3O3S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1Cc1ccncc1)CO
InChI:   InChI=1/C16H21N3O3S/c1-2-22-15(21)4-3-9-23-16-18-10-14(12-20)19(16)11-13-5-7-17-8-6-13/h5-8,10,20H,2-4,9,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.428 g/mol  logS: -2.75902  SlogP: 2.7869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310312  Sterimol/B1: 2.57051  Sterimol/B2: 4.12272  Sterimol/B3: 4.91278
  Sterimol/B4: 5.92587  Sterimol/L: 18.7422 
 
 Surface and Volume Properties
  Accessible surface: 612.547  Positive charged surface: 465.632  Negative charged surface: 146.915  Volume: 320
  Hydrophobic surface: 430.451  Hydrophilic surface: 182.096
 
 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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Parent related molecule:


MMs01129701
COMGENEX-ZINC04157485