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PUBCHEM-ZINC03251589

 MMsINC code: MMs03009652
Type: Neutral
Formula: C24H25F3N4O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3cc(ccc3N3CCOCC3)C(F)(F)F)N(CC=C)C(=O)c2cc1
CC
InChI:   InChI=1/C24H25F3N4O3S2/c1-3-7-31-22(33)17-13-16(4-2)36-21(17)29-23(31)35-14-20(32)28-18-12-15(24(25,26)27)5-6-19(18)30-8-10-34-11-9-30/h3,5-6,12-13H,1,4,7-11,14H2,2H3,(H,28,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.615 g/mol  logS: -7.38157  SlogP: 5.47857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469496  Sterimol/B1: 2.15245  Sterimol/B2: 2.65931  Sterimol/B3: 5.85639
  Sterimol/B4: 10.4835  Sterimol/L: 18.4957 
 
 Surface and Volume Properties
  Accessible surface: 820.715  Positive charged surface: 483.266  Negative charged surface: 337.449  Volume: 462.375
  Hydrophobic surface: 523.939  Hydrophilic surface: 296.776
 
 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: 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.