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IBS-ZINC01245294

 MMsINC code: MMs01763582
Type: Neutral
Formula: C23H21N5OS2
SMILES:   s1ccc(C)c1\C=N\NC(=O)CSc1nnc(n1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H21N5OS2/c1-16-8-10-19(11-9-16)28-22(18-6-4-3-5-7-18)26-27-23(28)31-15-21(29)25-24-14-20-17(2)12-13-30-20/h3-14H,15H2,1-2H3,(H,25,29)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.587 g/mol  logS: -8.63082  SlogP: 4.85504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141465  Sterimol/B1: 2.20277  Sterimol/B2: 3.33842  Sterimol/B3: 3.55042
  Sterimol/B4: 10.5559  Sterimol/L: 22.253 
 
 Surface and Volume Properties
  Accessible surface: 759.083  Positive charged surface: 402.271  Negative charged surface: 356.812  Volume: 414.875
  Hydrophobic surface: 613.409  Hydrophilic surface: 145.674
 
 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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Ions/Tautomers related molecules: no related molecules available.