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IFLAB-ZINC04377272

 MMsINC code: MMs02050738
Type: Neutral
Formula: C18H13ClN2O5S
SMILES:   Clc1cc(C(OC2=COC(=CC2=O)CSc2ncccn2)=O)c(OC)cc1
InChI:   InChI=1/C18H13ClN2O5S/c1-24-15-4-3-11(19)7-13(15)17(23)26-16-9-25-12(8-14(16)22)10-27-18-20-5-2-6-21-18/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=84.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.83 g/mol  logS: -6.51084  SlogP: 3.4123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238286  Sterimol/B1: 2.39946  Sterimol/B2: 3.70422  Sterimol/B3: 3.7249
  Sterimol/B4: 8.45736  Sterimol/L: 20.5538 
 
 Surface and Volume Properties
  Accessible surface: 655.011  Positive charged surface: 366.196  Negative charged surface: 288.815  Volume: 338.375
  Hydrophobic surface: 520.713  Hydrophilic surface: 134.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.