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ASINEX-ZINC00915300

 MMsINC code: MMs00218059
Type: Neutral
Formula: C23H21N5O2S
SMILES:   S(CC(=O)Nc1cc(O)ccc1)c1nnc(n1CCc1ccccc1)-c1ccncc1
InChI:   InChI=1/C23H21N5O2S/c29-20-8-4-7-19(15-20)25-21(30)16-31-23-27-26-22(18-9-12-24-13-10-18)28(23)14-11-17-5-2-1-3-6-17/h1-10,12-13,15,29H,11,14,16H2,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.52 g/mol  logS: -6.3919  SlogP: 4.28557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105392  Sterimol/B1: 2.39319  Sterimol/B2: 2.42338  Sterimol/B3: 3.20793
  Sterimol/B4: 11.2331  Sterimol/L: 19.6962 
 
 Surface and Volume Properties
  Accessible surface: 708.573  Positive charged surface: 425.672  Negative charged surface: 282.9  Volume: 402.375
  Hydrophobic surface: 533.235  Hydrophilic surface: 175.338
 
 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.