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PUBCHEM-ZINC01124616

 MMsINC code: MMs02775082
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=O)N(CC)C\1=O
InChI:   InChI=1/C16H12ClNO3S/c1-2-18-15(19)14(22-16(18)20)9-12-6-7-13(21-12)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3/b14-9-

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Potential Energy
Epot(MMFF94)=26.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.795 g/mol  logS: -6.19292  SlogP: 4.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156535  Sterimol/B1: 2.05018  Sterimol/B2: 3.45798  Sterimol/B3: 4.1319
  Sterimol/B4: 6.16429  Sterimol/L: 17.8608 
 
 Surface and Volume Properties
  Accessible surface: 545.116  Positive charged surface: 251.362  Negative charged surface: 293.755  Volume: 287.875
  Hydrophobic surface: 420.303  Hydrophilic surface: 124.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.