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ASINEX-ZINC02489020

 MMsINC code: MMs00273157
Type: Neutral
Formula: C17H16F3N5O2S
SMILES:   S(CC(=O)NCCCn1ccnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H16F3N5O2S/c18-17(19,20)14-9-12(13-3-1-8-27-13)23-16(24-14)28-10-15(26)22-4-2-6-25-7-5-21-11-25/h1,3,5,7-9,11H,2,4,6,10H2,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.408 g/mol  logS: -5.74989  SlogP: 3.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015665  Sterimol/B1: 2.3624  Sterimol/B2: 3.44359  Sterimol/B3: 3.774
  Sterimol/B4: 7.28962  Sterimol/L: 22.2521 
 
 Surface and Volume Properties
  Accessible surface: 678.44  Positive charged surface: 374.549  Negative charged surface: 303.891  Volume: 343.375
  Hydrophobic surface: 418.505  Hydrophilic surface: 259.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.