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PUBCHEM-ZINC03730520

 MMsINC code: MMs03060789
Type: Ionized
Formula: C17H22ClN2S+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1sc(cc1)CC
InChI:   InChI=1/C17H21ClN2S/c1-2-15-6-7-16(21-15)17(20-10-8-19-9-11-20)13-4-3-5-14(18)12-13/h3-7,12,17,19H,2,8-11H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.896 g/mol  logS: -3.97174  SlogP: 2.63687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192234  Sterimol/B1: 4.53713  Sterimol/B2: 4.95306  Sterimol/B3: 5.55007
  Sterimol/B4: 6.38986  Sterimol/L: 13.0456 
 
 Surface and Volume Properties
  Accessible surface: 576.181  Positive charged surface: 374.689  Negative charged surface: 201.492  Volume: 318.5
  Hydrophobic surface: 512.644  Hydrophilic surface: 63.537
 
 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:


MMs03060788
PUBCHEM-ZINC03730520