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NIH-ZINC02972763

 MMsINC code: MMs02525360
Type: Ionized
Formula: C25H31N4O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccccc1OC)c1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N4O3S/c1-20-9-11-22(12-10-20)33(30,31)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)23-7-3-4-8-25(23)32-2/h3-13,18,24,27H,14-17,19H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.614 g/mol  logS: -4.00101  SlogP: 1.91882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307644  Sterimol/B1: 2.46957  Sterimol/B2: 2.50505  Sterimol/B3: 6.63847
  Sterimol/B4: 11.9872  Sterimol/L: 15.194 
 
 Surface and Volume Properties
  Accessible surface: 719.44  Positive charged surface: 499.313  Negative charged surface: 220.127  Volume: 458.125
  Hydrophobic surface: 610.427  Hydrophilic surface: 109.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02525359
NIH-ZINC02972763