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CHEMBLOCK-ZINC01097652

MMsINC code: MMs00516240

Type: Neutral
Formula: C16H14F3N5O2S
SMILES:   S(CC(=O)N1c2n(ncn2)C(CC1C)C(F)(F)F)c1oc2c(n1)cccc2
InChI:   InChI=1/C16H14F3N5O2S/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-27-15-22-10-4-2-3-5-11(10)26-15/h2-5,8-9,12H,6-7H2,1H3/t9-,12+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.381 g/mol  logS: -6.38353  SlogP: 3.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386575  Sterimol/B1: 2.03508  Sterimol/B2: 2.98363  Sterimol/B3: 5.0076
  Sterimol/B4: 6.34002  Sterimol/L: 17.617 
 
 Surface and Volume Properties
  Accessible surface: 587.465  Positive charged surface: 305.16  Negative charged surface: 282.305  Volume: 318.625
  Hydrophobic surface: 313.859  Hydrophilic surface: 273.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.