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COMGENEX-ZINC06688783

 MMsINC code: MMs01183803
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1nnc(c1)C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C20H17N5OS/c26-20(19-13-27-24-23-19)25(12-18-10-21-14-22-18)11-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-10,13-14H,11-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -4.99153  SlogP: 4.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681442  Sterimol/B1: 3.53909  Sterimol/B2: 4.55816  Sterimol/B3: 4.55881
  Sterimol/B4: 5.991  Sterimol/L: 17.5504 
 
 Surface and Volume Properties
  Accessible surface: 612.176  Positive charged surface: 367.701  Negative charged surface: 233.159  Volume: 345.875
  Hydrophobic surface: 508.881  Hydrophilic surface: 103.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.