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IFLAB-ZINC01890787

 MMsINC code: MMs01987493
Type: Neutral
Formula: C26H25N3OS
SMILES:   s1c(C)c(C)c(C(Nc2nc(ccc2)C)c2ccccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C26H25N3OS/c1-17-11-10-16-22(27-17)28-24(20-12-6-4-7-13-20)23-18(2)19(3)31-26(23)29-25(30)21-14-8-5-9-15-21/h4-16,24H,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.572 g/mol  logS: -6.49251  SlogP: 6.61766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334163  Sterimol/B1: 2.49812  Sterimol/B2: 3.17724  Sterimol/B3: 8.77739
  Sterimol/B4: 10.6666  Sterimol/L: 14.6208 
 
 Surface and Volume Properties
  Accessible surface: 700.553  Positive charged surface: 383.869  Negative charged surface: 316.684  Volume: 421.625
  Hydrophobic surface: 651.068  Hydrophilic surface: 49.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.