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ASINEX-ZINC00883453

 MMsINC code: MMs00207045
Type: Neutral
Formula: C25H26N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1ccc(cc1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H26N4O3S/c1-17(30)18-9-11-20(12-10-18)29(25(32)21-16-26-13-14-27-21)23(22-8-5-15-33-22)24(31)28-19-6-3-2-4-7-19/h5,8-16,19,23H,2-4,6-7H2,1H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -4.41607  SlogP: 4.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198627  Sterimol/B1: 2.29091  Sterimol/B2: 5.34183  Sterimol/B3: 5.98561
  Sterimol/B4: 9.27081  Sterimol/L: 17.5938 
 
 Surface and Volume Properties
  Accessible surface: 716.707  Positive charged surface: 488.387  Negative charged surface: 228.319  Volume: 431.875
  Hydrophobic surface: 629.081  Hydrophilic surface: 87.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.