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ASINEX-ZINC00813838

 MMsINC code: MMs00177222
Type: Neutral
Formula: C20H26FN5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1C)CNC(=O)c1ccccc1F
InChI:   InChI=1/C20H26FN5O2S/c1-13-7-3-6-10-16(13)23-18(27)12-29-20-25-24-17(26(20)2)11-22-19(28)14-8-4-5-9-15(14)21/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3,(H,22,28)(H,23,27)/t13-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.38684  SlogP: 3.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036585  Sterimol/B1: 2.62635  Sterimol/B2: 3.0843  Sterimol/B3: 4.95904
  Sterimol/B4: 6.81754  Sterimol/L: 21.0027 
 
 Surface and Volume Properties
  Accessible surface: 712.168  Positive charged surface: 455.709  Negative charged surface: 256.459  Volume: 389.125
  Hydrophobic surface: 541.262  Hydrophilic surface: 170.906
 
 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.