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ASINEX-ZINC00880760

 MMsINC code: MMs00205705
Type: Neutral
Formula: C25H21N5O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nnc(n1CCc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C25H21N5O2S/c31-21-13-7-5-11-19(21)23-28-29-25(30(23)15-14-17-8-2-1-3-9-17)33-16-22-26-20-12-6-4-10-18(20)24(32)27-22/h1-13,31H,14-16H2,(H,26,27,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.542 g/mol  logS: -8.25452  SlogP: 4.72547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315386  Sterimol/B1: 2.52401  Sterimol/B2: 3.5248  Sterimol/B3: 3.94374
  Sterimol/B4: 10.296  Sterimol/L: 19.4902 
 
 Surface and Volume Properties
  Accessible surface: 734.057  Positive charged surface: 412.09  Negative charged surface: 321.967  Volume: 423.625
  Hydrophobic surface: 554.285  Hydrophilic surface: 179.772
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.