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CHEMBLOCK-ZINC03627105

 MMsINC code: MMs00539060
Type: Neutral
Formula: C16H16ClNO3S
SMILES:   Clc1ccccc1C(NC(=O)c1sccc1)CC(OCC)=O
InChI:   InChI=1/C16H16ClNO3S/c1-2-21-15(19)10-13(11-6-3-4-7-12(11)17)18-16(20)14-8-5-9-22-14/h3-9,13H,2,10H2,1H3,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=35.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -4.45717  SlogP: 3.9213  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115217  Sterimol/B1: 3.12793  Sterimol/B2: 4.65449  Sterimol/B3: 6.59729
  Sterimol/B4: 6.78987  Sterimol/L: 13.4424 
 
 Surface and Volume Properties
  Accessible surface: 581.988  Positive charged surface: 284.669  Negative charged surface: 297.319  Volume: 305.875
  Hydrophobic surface: 501.449  Hydrophilic surface: 80.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.