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PUBCHEM-ZINC03725824

 MMsINC code: MMs03058129
Type: Ionized
Formula: C20H29N2O2S+
SMILES:   s1c(ccc1C)C([NH+]1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C20H28N2O2S/c1-4-23-17-8-7-16(14-18(17)24-5-2)20(19-9-6-15(3)25-19)22-12-10-21-11-13-22/h6-9,14,20-21H,4-5,10-13H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.53 g/mol  logS: -3.79086  SlogP: 2.52692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294877  Sterimol/B1: 2.50889  Sterimol/B2: 6.28591  Sterimol/B3: 6.49348
  Sterimol/B4: 8.55443  Sterimol/L: 14.8668 
 
 Surface and Volume Properties
  Accessible surface: 676.81  Positive charged surface: 516.424  Negative charged surface: 160.386  Volume: 372.5
  Hydrophobic surface: 583.542  Hydrophilic surface: 93.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03058128
PUBCHEM-ZINC03725824