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PUBCHEM-ZINC00640809

 MMsINC code: MMs02718203
Type: Neutral
Formula: C17H19ClN2O4S
SMILES:   Clc1cc(NC(=S)Nc2cc(OC)ccc2OC)c(OC)cc1OC
InChI:   InChI=1/C17H19ClN2O4S/c1-21-10-5-6-14(22-2)12(7-10)19-17(25)20-13-8-11(18)15(23-3)9-16(13)24-4/h5-9H,1-4H3,(H2,19,20,25)

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Potential Energy
Epot(MMFF94)=163.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.868 g/mol  logS: -5.4045  SlogP: 4.1833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976565  Sterimol/B1: 2.55506  Sterimol/B2: 4.81278  Sterimol/B3: 6.22131
  Sterimol/B4: 9.23395  Sterimol/L: 16.5545 
 
 Surface and Volume Properties
  Accessible surface: 631.882  Positive charged surface: 455.014  Negative charged surface: 176.868  Volume: 339.625
  Hydrophobic surface: 527.526  Hydrophilic surface: 104.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.