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NIH-ZINC02972712

 MMsINC code: MMs02525350
Type: Ionized
Formula: C22H27N4O3S2+
SMILES:   s1cccc1S(=O)(=O)NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C22H26N4O3S2/c1-29-20-8-6-19(7-9-20)25-11-13-26(14-12-25)21(18-4-2-10-23-16-18)17-24-31(27,28)22-5-3-15-30-22/h2-10,15-16,21,24H,11-14,17H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.615 g/mol  logS: -3.4921  SlogP: 1.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920283  Sterimol/B1: 3.69298  Sterimol/B2: 4.56967  Sterimol/B3: 4.71754
  Sterimol/B4: 9.20768  Sterimol/L: 20.0385 
 
 Surface and Volume Properties
  Accessible surface: 726.529  Positive charged surface: 473.627  Negative charged surface: 252.902  Volume: 429
  Hydrophobic surface: 615.287  Hydrophilic surface: 111.242
 
 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:


MMs02525349
NIH-ZINC02972712