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ASINEX-ZINC00813741

 MMsINC code: MMs00177146
Type: Neutral
Formula: C21H28FN5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1CC)CNC(=O)c1ccccc1F
InChI:   InChI=1/C21H28FN5O2S/c1-3-27-18(12-23-20(29)15-9-5-6-10-16(15)22)25-26-21(27)30-13-19(28)24-17-11-7-4-8-14(17)2/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,28)/t14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.552 g/mol  logS: -5.71405  SlogP: 3.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273865  Sterimol/B1: 1.98559  Sterimol/B2: 2.46864  Sterimol/B3: 4.83912
  Sterimol/B4: 8.94459  Sterimol/L: 22.8462 
 
 Surface and Volume Properties
  Accessible surface: 739.629  Positive charged surface: 465.692  Negative charged surface: 273.936  Volume: 406.5
  Hydrophobic surface: 549.074  Hydrophilic surface: 190.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.