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ENAMINE-ZINC06905615

MMsINC code: MMs01712189

Type: Neutral
Formula: C14H12ClNO3S
SMILES:   Clc1sc(cc1)C(=O)COc1cc(NC(=O)C)ccc1
InChI:   InChI=1/C14H12ClNO3S/c1-9(17)16-10-3-2-4-11(7-10)19-8-12(18)13-5-6-14(15)20-13/h2-7H,8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=69.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.773 g/mol  logS: -4.59618  SlogP: 3.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898184  Sterimol/B1: 2.35379  Sterimol/B2: 2.73612  Sterimol/B3: 3.09139
  Sterimol/B4: 5.48317  Sterimol/L: 18.6208 
 
 Surface and Volume Properties
  Accessible surface: 538.094  Positive charged surface: 243.514  Negative charged surface: 294.58  Volume: 264.875
  Hydrophobic surface: 441.204  Hydrophilic surface: 96.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.