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PUBCHEM-ZINC03662289

 MMsINC code: MMs03036240
Type: Ionized
Formula: C21H29ClN3OS+
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCC[NH+]2CCCCC2)c(cc1)C
InChI:   InChI=1/C21H28ClN3OS/c1-17-8-9-18(22)15-20(17)23-21(27)25(16-19-7-5-14-26-19)13-6-12-24-10-3-2-4-11-24/h5,7-9,14-15H,2-4,6,10-13,16H2,1H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.002 g/mol  logS: -6.01943  SlogP: 4.16572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877023  Sterimol/B1: 2.23329  Sterimol/B2: 5.32095  Sterimol/B3: 6.46236
  Sterimol/B4: 6.98635  Sterimol/L: 18.1555 
 
 Surface and Volume Properties
  Accessible surface: 695.224  Positive charged surface: 421.147  Negative charged surface: 274.077  Volume: 406.125
  Hydrophobic surface: 614.37  Hydrophilic surface: 80.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03036239
PUBCHEM-ZINC03662289