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IBS-ZINC02113377

 MMsINC code: MMs01788121
Type: Neutral
Formula: C24H26N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2
(C)C1=O
InChI:   InChI=1/C24H26N4O5S/c1-24-22-18(19-13-16(33-2)5-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-6-17(7-4-15)34(25,31)32/h3-8,13,26H,9-12,14H2,1-2H3,(H2,25,31,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.561 g/mol  logS: -4.7007  SlogP: 1.82014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689545  Sterimol/B1: 2.29781  Sterimol/B2: 3.5003  Sterimol/B3: 5.86132
  Sterimol/B4: 9.0448  Sterimol/L: 19.9786 
 
 Surface and Volume Properties
  Accessible surface: 731.913  Positive charged surface: 459.704  Negative charged surface: 266.533  Volume: 427.125
  Hydrophobic surface: 510.189  Hydrophilic surface: 221.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01788122
IBS-ZINC02113377