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IBS-ZINC02434506

 MMsINC code: MMs01863032
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(C)c(cc2O)C
)cc1
InChI:   InChI=1/C24H28N4O4S/c1-16-13-20(23(29)14-17(16)2)21-15-22(27-26-21)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-3-4-6-12-28/h7-10,13-15,29H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.79438  SlogP: 4.21614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142826  Sterimol/B1: 2.86323  Sterimol/B2: 3.57714  Sterimol/B3: 3.66349
  Sterimol/B4: 5.83753  Sterimol/L: 23.8832 
 
 Surface and Volume Properties
  Accessible surface: 749.02  Positive charged surface: 460.784  Negative charged surface: 288.237  Volume: 430.375
  Hydrophobic surface: 557.483  Hydrophilic surface: 191.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.