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CHEMDIV-ZINC04959897

 MMsINC code: MMs00973815
Type: Ionized
Formula: C18H31N4O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C18H30N4O2S/c1-5-21(6-2)18(24)17(23)19-14(3)16(15-8-7-13-25-15)22-11-9-20(4)10-12-22/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,19,23)/p+1/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -2.30612  SlogP: 0.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835725  Sterimol/B1: 3.28437  Sterimol/B2: 4.22604  Sterimol/B3: 5.60675
  Sterimol/B4: 5.96805  Sterimol/L: 17.8776 
 
 Surface and Volume Properties
  Accessible surface: 632.187  Positive charged surface: 468.933  Negative charged surface: 163.255  Volume: 376.625
  Hydrophobic surface: 512.565  Hydrophilic surface: 119.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00973814
CHEMDIV-ZINC04959897