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ASINEX-ZINC04903255

 MMsINC code: MMs00399821
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1ncccc1-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H24N4OS/c1-14-7-8-17-18(11-14)24-20(23-17)16-6-3-9-22-21(16)27-13-19(26)25-10-4-5-15(2)12-25/h3,6-9,11,15H,4-5,10,12-13H2,1-2H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.06118  SlogP: 4.28392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157442  Sterimol/B1: 2.77033  Sterimol/B2: 2.92208  Sterimol/B3: 3.23395
  Sterimol/B4: 9.78327  Sterimol/L: 18.6457 
 
 Surface and Volume Properties
  Accessible surface: 663.833  Positive charged surface: 459.793  Negative charged surface: 204.04  Volume: 371.25
  Hydrophobic surface: 559.584  Hydrophilic surface: 104.249
 
 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.