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IFLAB-ZINC04275744

 MMsINC code: MMs02034410
Type: Neutral
Formula: C12H10N2O2S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C12H10N2O2S2/c13-11(16)9-5-7-18-12(9)14-10(15)4-3-8-2-1-6-17-8/h1-7H,(H2,13,16)(H,14,15)/b4-3+

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Potential Energy
Epot(MMFF94)=37.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -3.88449  SlogP: 2.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35422e-07  Sterimol/B1: 2.18502  Sterimol/B2: 2.19022  Sterimol/B3: 4.24847
  Sterimol/B4: 4.56815  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 477.547  Positive charged surface: 208.284  Negative charged surface: 269.263  Volume: 240.375
  Hydrophobic surface: 345.292  Hydrophilic surface: 132.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.