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ENAMINE-ZINC03302931

 MMsINC code: MMs01359558
Type: Neutral
Formula: C31H25FN4O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)N\N=C\c1c2n(C=CC=C2)c(C
(=O)c2ccc(F)cc2)c1C
InChI:   InChI=1/C31H25FN4O5S/c1-20-25(27-11-5-6-17-36(27)29(20)30(37)21-13-15-23(32)16-14-21)19-33-34-31(38)22-8-7-9-24(18-22)42(39,40)35-26-10-3-4-12-28(26)41-2/h3-19,35H,1-2H3,(H,34,38)/b33-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.628 g/mol  logS: -7.32249  SlogP: 5.23742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104765  Sterimol/B1: 3.10989  Sterimol/B2: 3.75406  Sterimol/B3: 7.12784
  Sterimol/B4: 7.87907  Sterimol/L: 21.4118 
 
 Surface and Volume Properties
  Accessible surface: 875.501  Positive charged surface: 462.9  Negative charged surface: 412.601  Volume: 521.75
  Hydrophobic surface: 699.948  Hydrophilic surface: 175.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.