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CHEMDIV-ZINC03650627

 MMsINC code: MMs00914043
Type: Neutral
Formula: C25H30FN5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccc(F)cc3)C(=O)c2c(S(=O)(=O)N2CCC
(CC2)C)c1C
InChI:   InChI=1/C25H30FN5O4S2/c1-17-7-9-31(10-8-17)37(34,35)23-18(2)36-24-22(23)25(33)30(16-27-24)15-21(32)29-13-11-28(12-14-29)20-5-3-19(26)4-6-20/h3-6,16-17H,7-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.676 g/mol  logS: -5.67522  SlogP: 3.08062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100482  Sterimol/B1: 3.092  Sterimol/B2: 3.65284  Sterimol/B3: 6.12318
  Sterimol/B4: 7.21623  Sterimol/L: 19.0091 
 
 Surface and Volume Properties
  Accessible surface: 776.904  Positive charged surface: 496.862  Negative charged surface: 280.042  Volume: 475.875
  Hydrophobic surface: 624.13  Hydrophilic surface: 152.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.