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PUBCHEM-ZINC02972719

 MMsINC code: MMs02970194
Type: Ionized
Formula: C20H29N4O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)CC
InChI:   InChI=1/C20H28N4O3S/c1-3-28(25,26)22-16-20(17-5-4-10-21-15-17)24-13-11-23(12-14-24)18-6-8-19(27-2)9-7-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.543 g/mol  logS: -2.03044  SlogP: 0.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10922  Sterimol/B1: 2.40507  Sterimol/B2: 2.83703  Sterimol/B3: 5.38814
  Sterimol/B4: 11.5092  Sterimol/L: 18.2154 
 
 Surface and Volume Properties
  Accessible surface: 676.907  Positive charged surface: 493.254  Negative charged surface: 183.654  Volume: 395.25
  Hydrophobic surface: 547.822  Hydrophilic surface: 129.085
 
 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:


MMs02970193
PUBCHEM-ZINC02972719