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ASINEX-ZINC01326492

 MMsINC code: MMs00235462
Type: Neutral
Formula: C17H16F3N5O2S
SMILES:   s1c(C)c(nc1NC(=O)c1nn2c(NC(CC2C(F)(F)F)c2occc2)c1)C
InChI:   InChI=1/C17H16F3N5O2S/c1-8-9(2)28-16(21-8)23-15(26)11-7-14-22-10(12-4-3-5-27-12)6-13(17(18,19)20)25(14)24-11/h3-5,7,10,13,22H,6H2,1-2H3,(H,21,23,26)/t10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=61.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.408 g/mol  logS: -4.99678  SlogP: 5.07294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201997  Sterimol/B1: 2.28626  Sterimol/B2: 3.29572  Sterimol/B3: 3.3901
  Sterimol/B4: 7.44921  Sterimol/L: 20.1542 
 
 Surface and Volume Properties
  Accessible surface: 645.058  Positive charged surface: 316.224  Negative charged surface: 328.835  Volume: 336.625
  Hydrophobic surface: 446.99  Hydrophilic surface: 198.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.