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IBS-ZINC06665629

 MMsINC code: MMs01964507
Type: Neutral
Formula: C20H21N5OS
SMILES:   s1cccc1C(=O)Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1
InChI:   InChI=1/C20H21N5OS/c1-14(2)11-25-17-6-5-15(22-20(26)18-4-3-9-27-18)10-16(17)23-19(25)12-24-8-7-21-13-24/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -4.30395  SlogP: 4.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038089  Sterimol/B1: 2.51773  Sterimol/B2: 2.87088  Sterimol/B3: 4.10648
  Sterimol/B4: 9.58019  Sterimol/L: 17.6055 
 
 Surface and Volume Properties
  Accessible surface: 640.426  Positive charged surface: 384.381  Negative charged surface: 256.046  Volume: 363.5
  Hydrophobic surface: 498.104  Hydrophilic surface: 142.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.