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ASINEX-ZINC00934240

 MMsINC code: MMs00226277
Type: Neutral
Formula: C25H28N6O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(N(C)C)cc1)Cc1ccc(OC)cc1)c1cc(C)c(-n2nnnc2
)cc1
InChI:   InChI=1/C25H28N6O3S/c1-19-15-24(13-14-25(19)31-18-26-27-28-31)35(32,33)30(17-21-7-11-23(34-4)12-8-21)16-20-5-9-22(10-6-20)29(2)3/h5-15,18H,16-17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.604 g/mol  logS: -4.64095  SlogP: 3.96922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934998  Sterimol/B1: 2.76919  Sterimol/B2: 3.79368  Sterimol/B3: 6.09303
  Sterimol/B4: 9.05997  Sterimol/L: 18.932 
 
 Surface and Volume Properties
  Accessible surface: 733.249  Positive charged surface: 454.769  Negative charged surface: 245.641  Volume: 459.625
  Hydrophobic surface: 620.915  Hydrophilic surface: 112.334
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.