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AURORAFEINCHEMIE-ZINC04302449

 MMsINC code: MMs00469438
Type: Neutral
Formula: C12H18N2O3S2
SMILES:   s1cccc1CNC(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C12H18N2O3S2/c1-17-11(15)10(5-7-18-2)14-12(16)13-8-9-4-3-6-19-9/h3-4,6,10H,5,7-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=10.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.419 g/mol  logS: -2.78072  SlogP: 2.1084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558733  Sterimol/B1: 2.1621  Sterimol/B2: 2.98677  Sterimol/B3: 3.59946
  Sterimol/B4: 10.6905  Sterimol/L: 14.9738 
 
 Surface and Volume Properties
  Accessible surface: 572.157  Positive charged surface: 350.912  Negative charged surface: 221.245  Volume: 278.25
  Hydrophobic surface: 438.768  Hydrophilic surface: 133.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.