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CHEMDIV-ZINC06802477

 MMsINC code: MMs01029534
Type: Ionized
Formula: C17H26N3OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC1[NH+](CCC1)CC)C
InChI:   InChI=1/C17H25N3OS/c1-3-20-8-4-5-14(20)12-18-17(21)13-6-7-16-15(11-13)19(2)9-10-22-16/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,18,21)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -3.38175  SlogP: 1.0255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503364  Sterimol/B1: 2.41359  Sterimol/B2: 4.11648  Sterimol/B3: 4.6983
  Sterimol/B4: 4.86469  Sterimol/L: 18.1353 
 
 Surface and Volume Properties
  Accessible surface: 587.901  Positive charged surface: 451.509  Negative charged surface: 136.392  Volume: 327.625
  Hydrophobic surface: 465.623  Hydrophilic surface: 122.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01029533
CHEMDIV-ZINC06802477