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NIH-ZINC04411445

 MMsINC code: MMs02535688
Type: Neutral
Formula: C25H26N4O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(NC(=O)c2ncccc2)cc1)c1ccc(OC)
cc1
InChI:   InChI=1/C25H26N4O5S/c1-34-21-11-13-22(14-12-21)35(32,33)29-16-4-5-18(17-29)24(30)27-19-7-9-20(10-8-19)28-25(31)23-6-2-3-15-26-23/h2-3,6-15,18H,4-5,16-17H2,1H3,(H,27,30)(H,28,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.572 g/mol  logS: -4.51888  SlogP: 3.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531945  Sterimol/B1: 2.43563  Sterimol/B2: 2.49261  Sterimol/B3: 6.92992
  Sterimol/B4: 8.89371  Sterimol/L: 23.3349 
 
 Surface and Volume Properties
  Accessible surface: 781.848  Positive charged surface: 499.317  Negative charged surface: 282.531  Volume: 447.125
  Hydrophobic surface: 623.7  Hydrophilic surface: 158.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.