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IBS-ZINC02365226

 MMsINC code: MMs01844431
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(C)c(C)c2O
)cc1
InChI:   InChI=1/C24H28N4O4S/c1-15-7-12-20(23(29)17(15)3)21-14-22(27-26-21)24(30)25-18-8-10-19(11-9-18)33(31,32)28-13-5-4-6-16(28)2/h7-12,14,16,29H,4-6,13H2,1-3H3,(H,25,30)(H,26,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=134.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.60637  SlogP: 4.21454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173868  Sterimol/B1: 3.06917  Sterimol/B2: 3.74515  Sterimol/B3: 4.16622
  Sterimol/B4: 5.73973  Sterimol/L: 23.5918 
 
 Surface and Volume Properties
  Accessible surface: 747.103  Positive charged surface: 457.039  Negative charged surface: 290.064  Volume: 429.375
  Hydrophobic surface: 551.09  Hydrophilic surface: 196.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.