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IFLAB-ZINC04479896

 MMsINC code: MMs02053415
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C16H13ClN2O3S/c1-21-12-7-11-14(8-13(12)22-2)23-16(18-11)19-15(20)9-4-3-5-10(17)6-9/h3-8H,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=79.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.47677  SlogP: 4.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425027  Sterimol/B1: 2.18918  Sterimol/B2: 2.37407  Sterimol/B3: 2.38082
  Sterimol/B4: 7.94492  Sterimol/L: 17.9537 
 
 Surface and Volume Properties
  Accessible surface: 584.547  Positive charged surface: 333.85  Negative charged surface: 250.697  Volume: 300.875
  Hydrophobic surface: 495.763  Hydrophilic surface: 88.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.