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ASINEX-ZINC00696122

 MMsINC code: MMs00149097
Type: Neutral
Formula: C19H25N5O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C19H25N5O3S/c1-13-12-14(2)21-18(20-13)24-28(26,27)17-10-8-16(9-11-17)23-19(25)22-15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,20,21,24)(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.69565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -4.69255  SlogP: 3.34844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528259  Sterimol/B1: 2.17799  Sterimol/B2: 2.32839  Sterimol/B3: 5.73419
  Sterimol/B4: 8.02934  Sterimol/L: 20.6285 
 
 Surface and Volume Properties
  Accessible surface: 666.17  Positive charged surface: 437.167  Negative charged surface: 229.002  Volume: 368.75
  Hydrophobic surface: 497.745  Hydrophilic surface: 168.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.