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ASINEX-ZINC01382622

 MMsINC code: MMs00253426
Type: Neutral
Formula: C24H23N5O5S
SMILES:   S(CC(=O)NCc1cc2OCOc2cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C24H23N5O5S/c1-27-21-20(22(31)28(2)24(27)32)29(12-15-6-4-3-5-7-15)23(26-21)35-13-19(30)25-11-16-8-9-17-18(10-16)34-14-33-17/h3-10H,11-14H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.544 g/mol  logS: -5.97494  SlogP: 3.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546898  Sterimol/B1: 2.50668  Sterimol/B2: 3.39362  Sterimol/B3: 4.80168
  Sterimol/B4: 10.3971  Sterimol/L: 20.5064 
 
 Surface and Volume Properties
  Accessible surface: 777.419  Positive charged surface: 535.21  Negative charged surface: 242.208  Volume: 440.875
  Hydrophobic surface: 561.194  Hydrophilic surface: 216.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.