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PUBCHEM-ZINC04480508

 MMsINC code: MMs03125232
Type: Neutral
Formula: C18H21ClN2OS2
SMILES:   Clc1cc2CC(N3CCN(CC3)CCO)c3ccsc3Sc2cc1
InChI:   InChI=1/C18H21ClN2OS2/c19-14-1-2-17-13(11-14)12-16(15-3-10-23-18(15)24-17)21-6-4-20(5-7-21)8-9-22/h1-3,10-11,16,22H,4-9,12H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.964 g/mol  logS: -4.82895  SlogP: 3.85527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880796  Sterimol/B1: 3.57721  Sterimol/B2: 3.94076  Sterimol/B3: 4.33028
  Sterimol/B4: 8.39068  Sterimol/L: 15.7074 
 
 Surface and Volume Properties
  Accessible surface: 592.072  Positive charged surface: 337.295  Negative charged surface: 254.777  Volume: 340.375
  Hydrophobic surface: 540.182  Hydrophilic surface: 51.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03125233
PUBCHEM-ZINC04480508