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ANALYTICONDISCOVERY-ZINC03842164

 MMsINC code: MMs00028927
Type: Neutral
Formula: C21H24N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)C
InChI:   InChI=1/C21H24N4O5S/c1-14(26)24-8-9-25(20(28)18-6-4-10-31-18)17(13-24)19(27)23-16(21(29)30-2)11-15-5-3-7-22-12-15/h3-7,10,12,16-17H,8-9,11,13H2,1-2H3,(H,23,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.512 g/mol  logS: -2.60644  SlogP: 0.71647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178652  Sterimol/B1: 2.40492  Sterimol/B2: 3.35127  Sterimol/B3: 5.43748
  Sterimol/B4: 11.5535  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 679.219  Positive charged surface: 444.541  Negative charged surface: 234.677  Volume: 400.5
  Hydrophobic surface: 565.648  Hydrophilic surface: 113.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.