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CHEMDIV-ZINC02913065

 MMsINC code: MMs00889760
Type: Neutral
Formula: C29H28FN5O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(nc(cc2C(=O)N2CCN(CC2)c2cc(F)ccc2)-
c2ncccc2)cc1
InChI:   InChI=1/C29H28FN5O4S/c30-21-4-3-5-22(18-21)33-10-12-34(13-11-33)29(36)25-20-28(27-6-1-2-9-31-27)32-26-8-7-23(19-24(25)26)40(37,38)35-14-16-39-17-15-35/h1-9,18-20H,10-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.638 g/mol  logS: -5.49001  SlogP: 3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102193  Sterimol/B1: 2.37311  Sterimol/B2: 3.97834  Sterimol/B3: 5.01409
  Sterimol/B4: 14.8197  Sterimol/L: 18.8674 
 
 Surface and Volume Properties
  Accessible surface: 831.777  Positive charged surface: 538.191  Negative charged surface: 289.111  Volume: 498.625
  Hydrophobic surface: 701.006  Hydrophilic surface: 130.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.