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ASINEX-ZINC00904561

 MMsINC code: MMs00214204
Type: Neutral
Formula: C24H25N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(OC)
cc2)cc1
InChI:   InChI=1/C24H25N5O5S/c1-15-12-16(2)26-24(25-15)28-35(32,33)21-10-4-18(5-11-21)27-23(31)17-13-22(30)29(14-17)19-6-8-20(34-3)9-7-19/h4-12,17H,13-14H2,1-3H3,(H,27,31)(H,25,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.56 g/mol  logS: -5.10825  SlogP: 2.89444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797199  Sterimol/B1: 3.57843  Sterimol/B2: 3.71623  Sterimol/B3: 6.44551
  Sterimol/B4: 6.9349  Sterimol/L: 21.7598 
 
 Surface and Volume Properties
  Accessible surface: 770.031  Positive charged surface: 476.235  Negative charged surface: 293.796  Volume: 439.375
  Hydrophobic surface: 582.549  Hydrophilic surface: 187.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.