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ASINEX-ZINC01057626

 MMsINC code: MMs00228257
Type: Neutral
Formula: C20H26FN5O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H26FN5O2S/c1-13(22-19(28)15-10-6-7-11-16(15)21)18-24-25-20(26(18)2)29-12-17(27)23-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.51228  SlogP: 3.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247669  Sterimol/B1: 2.3464  Sterimol/B2: 2.6692  Sterimol/B3: 5.50762
  Sterimol/B4: 7.93089  Sterimol/L: 22.7652 
 
 Surface and Volume Properties
  Accessible surface: 731.374  Positive charged surface: 474.873  Negative charged surface: 256.501  Volume: 389.25
  Hydrophobic surface: 565.189  Hydrophilic surface: 166.185
 
 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.