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PUBCHEM-ZINC03872770

 MMsINC code: MMs03081472
Type: Ionized
Formula: C15H19N2S+
SMILES:   S(C1CCC[NH2+]CC1)c1c2c(ccc1)cncc2
InChI:   InChI=1/C15H18N2S/c1-3-12-11-17-10-7-14(12)15(5-1)18-13-4-2-8-16-9-6-13/h1,3,5,7,10-11,13,16H,2,4,6,8-9H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.397 g/mol  logS: -3.52272  SlogP: 2.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120257  Sterimol/B1: 2.46212  Sterimol/B2: 2.93058  Sterimol/B3: 4.57142
  Sterimol/B4: 7.30529  Sterimol/L: 13.5333 
 
 Surface and Volume Properties
  Accessible surface: 483.036  Positive charged surface: 360.184  Negative charged surface: 115.71  Volume: 266.25
  Hydrophobic surface: 382.632  Hydrophilic surface: 100.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03081471
PUBCHEM-ZINC03872770