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PUBCHEM-ZINC03834148

 MMsINC code: MMs03077544
Type: Ionized
Formula: C21H27N4O3S+
SMILES:   S(=O)(=O)(NC(Cc1cc(ccc1)C(=[NH2+])N)C(=O)N1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O3S/c1-15-7-9-18(10-8-15)29(27,28)24-19(21(26)25-11-2-3-12-25)14-16-5-4-6-17(13-16)20(22)23/h4-10,13,19,24H,2-3,11-12,14H2,1H3,(H3,22,23)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.5736  SlogP: -0.02861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13836  Sterimol/B1: 2.92057  Sterimol/B2: 5.46264  Sterimol/B3: 6.04751
  Sterimol/B4: 6.11305  Sterimol/L: 16.7032 
 
 Surface and Volume Properties
  Accessible surface: 648.821  Positive charged surface: 428.371  Negative charged surface: 220.451  Volume: 396
  Hydrophobic surface: 437.066  Hydrophilic surface: 211.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03077543
PUBCHEM-ZINC03834148