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ASINEX-ZINC00845086

 MMsINC code: MMs00189614
Type: Neutral
Formula: C25H24F3N5O3S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)
c1)C(C)(C)C
InChI:   InChI=1/C25H24F3N5O3S/c1-24(2,3)12-6-7-13-17(9-12)37-23(20(13)21(29)34)31-22(35)15-11-19-30-14(16-5-4-8-36-16)10-18(25(26,27)28)33(19)32-15/h4-5,8,10-12H,6-7,9H2,1-3H3,(H2,29,34)(H,31,35)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=119.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.559 g/mol  logS: -9.29423  SlogP: 5.99724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157246  Sterimol/B1: 2.00588  Sterimol/B2: 3.59702  Sterimol/B3: 4.79599
  Sterimol/B4: 6.9766  Sterimol/L: 23.9765 
 
 Surface and Volume Properties
  Accessible surface: 792.002  Positive charged surface: 393.891  Negative charged surface: 398.111  Volume: 456.25
  Hydrophobic surface: 470.355  Hydrophilic surface: 321.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.