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ASINEX-ZINC04354406

 MMsINC code: MMs00326818
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1ccccc1C(=O)N1CCCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-15-9-11-17(12-10-15)29(27,28)23-16(2)20(25)22-19-8-4-3-7-18(19)21(26)24-13-5-6-14-24/h3-4,7-12,16,23H,5-6,13-14H2,1-2H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.61294  SlogP: 2.53652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164921  Sterimol/B1: 2.27344  Sterimol/B2: 2.45663  Sterimol/B3: 7.01632
  Sterimol/B4: 7.74932  Sterimol/L: 16.9363 
 
 Surface and Volume Properties
  Accessible surface: 683.5  Positive charged surface: 418.223  Negative charged surface: 265.277  Volume: 386.875
  Hydrophobic surface: 543.544  Hydrophilic surface: 139.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.