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ASINEX-ZINC01367996

 MMsINC code: MMs00249749
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N1CCCc3c1cccc3)NC2=O
InChI:   InChI=1/C21H21N3O2S2/c25-17(24-11-5-7-13-6-1-3-9-15(13)24)12-27-21-22-19(26)18-14-8-2-4-10-16(14)28-20(18)23-21/h1,3,6,9H,2,4-5,7-8,10-12H2,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -6.56919  SlogP: 4.07031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125894  Sterimol/B1: 2.75394  Sterimol/B2: 3.45429  Sterimol/B3: 4.12877
  Sterimol/B4: 5.57446  Sterimol/L: 20.2633 
 
 Surface and Volume Properties
  Accessible surface: 655.227  Positive charged surface: 414.352  Negative charged surface: 240.876  Volume: 370.75
  Hydrophobic surface: 520.752  Hydrophilic surface: 134.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.