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ASINEX-ZINC00845166

 MMsINC code: MMs00189653
Type: Neutral
Formula: C22H18F3N5O3S
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(OC)
cc2)c1
InChI:   InChI=1/C22H18F3N5O3S/c1-10-11(2)34-21(18(10)19(26)31)28-20(32)15-9-17-27-14(12-4-6-13(33-3)7-5-12)8-16(22(23,24)25)30(17)29-15/h4-9H,1-3H3,(H2,26,31)(H,28,32)

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Potential Energy
Epot(MMFF94)=116.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.478 g/mol  logS: -6.91721  SlogP: 4.87874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00765563  Sterimol/B1: 2.86239  Sterimol/B2: 3.26778  Sterimol/B3: 4.97151
  Sterimol/B4: 5.42239  Sterimol/L: 22.9663 
 
 Surface and Volume Properties
  Accessible surface: 744.049  Positive charged surface: 377.257  Negative charged surface: 366.792  Volume: 406
  Hydrophobic surface: 472.664  Hydrophilic surface: 271.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.