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IFLAB-ZINC04275710

 MMsINC code: MMs02034381
Type: Neutral
Formula: C14H13NO3S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C14H13NO3S2/c1-2-18-14(17)11-7-9-20-13(11)15-12(16)6-5-10-4-3-8-19-10/h3-9H,2H2,1H3,(H,15,16)/b6-5+

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Potential Energy
Epot(MMFF94)=45.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.34131  SlogP: 3.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481847  Sterimol/B1: 2.3784  Sterimol/B2: 2.38258  Sterimol/B3: 2.56345
  Sterimol/B4: 7.93848  Sterimol/L: 17.4748 
 
 Surface and Volume Properties
  Accessible surface: 550.848  Positive charged surface: 270.416  Negative charged surface: 280.432  Volume: 275.125
  Hydrophobic surface: 458.619  Hydrophilic surface: 92.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.