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CHEMBRIDGE-ZINC03003628

 MMsINC code: MMs00751554
Type: Neutral
Formula: C18H13NO3S2
SMILES:   S1\C(=C\c2ccccc2C(O)=O)\C(=O)N(c2ccccc2C)C1=S
InChI:   InChI=1/C18H13NO3S2/c1-11-6-2-5-9-14(11)19-16(20)15(24-18(19)23)10-12-7-3-4-8-13(12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=112.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -6.19168  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685926  Sterimol/B1: 2.60249  Sterimol/B2: 3.68683  Sterimol/B3: 5.30898
  Sterimol/B4: 6.19561  Sterimol/L: 16.2354 
 
 Surface and Volume Properties
  Accessible surface: 558.424  Positive charged surface: 262.417  Negative charged surface: 296.007  Volume: 313.875
  Hydrophobic surface: 357.402  Hydrophilic surface: 201.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00751555
CHEMBRIDGE-ZINC03003628