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APOLLO-ZINC00159982

 MMsINC code: MMs00045623
Type: Neutral
Formula: C14H13ClN2O3S
SMILES:   ClCC(=O)Nc1cc(sc1C(=O)N)-c1ccc(OC)cc1
InChI:   InChI=1/C14H13ClN2O3S/c1-20-9-4-2-8(3-5-9)11-6-10(17-12(18)7-15)13(21-11)14(16)19/h2-6H,7H2,1H3,(H2,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=72.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.788 g/mol  logS: -4.8566  SlogP: 2.6999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00683414  Sterimol/B1: 2.39681  Sterimol/B2: 2.43581  Sterimol/B3: 5.87173
  Sterimol/B4: 6.34752  Sterimol/L: 15.1565 
 
 Surface and Volume Properties
  Accessible surface: 534.68  Positive charged surface: 287.715  Negative charged surface: 246.965  Volume: 275.875
  Hydrophobic surface: 323.248  Hydrophilic surface: 211.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.