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PUBCHEM-ZINC03730669

 MMsINC code: MMs03060915
Type: Ionized
Formula: C16H20ClN2S+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1sccc1C
InChI:   InChI=1/C16H19ClN2S/c1-12-5-10-20-16(12)15(19-8-6-18-7-9-19)13-3-2-4-14(17)11-13/h2-5,10-11,15,18H,6-9H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.869 g/mol  logS: -3.61705  SlogP: 2.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309163  Sterimol/B1: 2.08795  Sterimol/B2: 3.26031  Sterimol/B3: 6.44048
  Sterimol/B4: 8.2619  Sterimol/L: 11.1643 
 
 Surface and Volume Properties
  Accessible surface: 527.848  Positive charged surface: 312.363  Negative charged surface: 215.485  Volume: 301.75
  Hydrophobic surface: 487.499  Hydrophilic surface: 40.349
 
 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:


MMs03060914
PUBCHEM-ZINC03730669