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ENAMINE-ZINC03310966

 MMsINC code: MMs01363907
Type: Neutral
Formula: C24H23N5O5S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1Nc1nc2c(nc1NS(=O)(=O)c1ccc(NC(=O)C)cc1
)cccc2
InChI:   InChI=1/C24H23N5O5S2/c1-13-14(2)35-23(20(13)24(31)34-4)28-21-22(27-19-8-6-5-7-18(19)26-21)29-36(32,33)17-11-9-16(10-12-17)25-15(3)30/h5-12H,1-4H3,(H,25,30)(H,26,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=132.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.61 g/mol  logS: -5.61881  SlogP: 4.59754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111139  Sterimol/B1: 3.7473  Sterimol/B2: 5.55808  Sterimol/B3: 6.52354
  Sterimol/B4: 8.85905  Sterimol/L: 19.2591 
 
 Surface and Volume Properties
  Accessible surface: 783.674  Positive charged surface: 442.764  Negative charged surface: 340.91  Volume: 455.375
  Hydrophobic surface: 586.489  Hydrophilic surface: 197.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.