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ENAMINE-ZINC04242686

 MMsINC code: MMs01536759
Type: Neutral
Formula: C8H8ClNO3S
SMILES:   Clc1sc(cc1)C(OC(C(=O)N)C)=O
InChI:   InChI=1/C8H8ClNO3S/c1-4(7(10)11)13-8(12)5-2-3-6(9)14-5/h2-4H,1H3,(H2,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=27.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.675 g/mol  logS: -3.2246  SlogP: 1.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632265  Sterimol/B1: 2.3623  Sterimol/B2: 2.36451  Sterimol/B3: 3.70144
  Sterimol/B4: 5.02705  Sterimol/L: 13.4338 
 
 Surface and Volume Properties
  Accessible surface: 422.635  Positive charged surface: 177.99  Negative charged surface: 244.645  Volume: 189.125
  Hydrophobic surface: 263.155  Hydrophilic surface: 159.48
 
 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.