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PUBCHEM-ZINC06453793

 MMsINC code: MMs03742159
Type: Neutral
Formula: C18H21ClN2O2S
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)C2CCCC2)cc1OC
InChI:   InChI=1/C18H21ClN2O2S/c1-22-17-11-13(8-9-16(17)19)20-18(24)21(14-5-2-3-6-14)12-15-7-4-10-23-15/h4,7-11,14H,2-3,5-6,12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=108.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.897 g/mol  logS: -6.03584  SlogP: 5.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169276  Sterimol/B1: 2.41835  Sterimol/B2: 3.71756  Sterimol/B3: 6.37738
  Sterimol/B4: 6.52914  Sterimol/L: 15.0626 
 
 Surface and Volume Properties
  Accessible surface: 578.927  Positive charged surface: 326.136  Negative charged surface: 252.79  Volume: 337.5
  Hydrophobic surface: 491.956  Hydrophilic surface: 86.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.