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CHEMDIV-ZINC06809584

 MMsINC code: MMs01037213
Type: Ionized
Formula: C20H28N5O2S+
SMILES:   S(=O)(=O)(NC1CCCCC1[NH+]1CCN(CC1)c1ncccn1)c1ccccc1
InChI:   InChI=1/C20H27N5O2S/c26-28(27,17-7-2-1-3-8-17)23-18-9-4-5-10-19(18)24-13-15-25(16-14-24)20-21-11-6-12-22-20/h1-3,6-8,11-12,18-19,23H,4-5,9-10,13-16H2/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -3.42747  SlogP: 0.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162973  Sterimol/B1: 2.097  Sterimol/B2: 3.47925  Sterimol/B3: 4.52136
  Sterimol/B4: 9.73085  Sterimol/L: 15.6209 
 
 Surface and Volume Properties
  Accessible surface: 623.596  Positive charged surface: 463.587  Negative charged surface: 160.009  Volume: 385.75
  Hydrophobic surface: 510.911  Hydrophilic surface: 112.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01037212
CHEMDIV-ZINC06809584