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ASINEX-ZINC00880762

 MMsINC code: MMs00205706
Type: Neutral
Formula: C24H19N5O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nnc(n1-c1ccc(cc1)C)-c1ccccc1O
InChI:   InChI=1/C24H19N5O2S/c1-15-10-12-16(13-11-15)29-22(18-7-3-5-9-20(18)30)27-28-24(29)32-14-21-25-19-8-4-2-6-17(19)23(31)26-21/h2-13,30H,14H2,1H3,(H,25,26,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -8.72293  SlogP: 4.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326702  Sterimol/B1: 1.98142  Sterimol/B2: 3.29399  Sterimol/B3: 3.71415
  Sterimol/B4: 10.356  Sterimol/L: 19.6739 
 
 Surface and Volume Properties
  Accessible surface: 708.857  Positive charged surface: 406.851  Negative charged surface: 302.006  Volume: 404.625
  Hydrophobic surface: 528.557  Hydrophilic surface: 180.3
 
 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.