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ASINEX-ZINC02549557

 MMsINC code: MMs00274642
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3)C(=O)c2c(-c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C22H25N3O2S/c1-14-7-8-17(11-15(14)2)19-16(3)28-21-20(19)22(27)25(13-23-21)12-18(26)24-9-5-4-6-10-24/h7-8,11,13H,4-6,9-10,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.45509  SlogP: 4.46846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073318  Sterimol/B1: 2.13904  Sterimol/B2: 3.32107  Sterimol/B3: 4.35719
  Sterimol/B4: 10.0729  Sterimol/L: 17.0542 
 
 Surface and Volume Properties
  Accessible surface: 660.353  Positive charged surface: 435.335  Negative charged surface: 225.018  Volume: 382.625
  Hydrophobic surface: 581.602  Hydrophilic surface: 78.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.