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OTAVA-ZINC01314544

 MMsINC code: MMs02560663
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C\c2ccccc2C)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-8-5-3-4-6-10(8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/b11-7+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=83.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -5.03492  SlogP: 2.66932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104143  Sterimol/B1: 2.9555  Sterimol/B2: 3.3703  Sterimol/B3: 4.23121
  Sterimol/B4: 6.41058  Sterimol/L: 13.0907 
 
 Surface and Volume Properties
  Accessible surface: 501.38  Positive charged surface: 244.611  Negative charged surface: 256.769  Volume: 269.25
  Hydrophobic surface: 286.172  Hydrophilic surface: 215.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02560664
OTAVA-ZINC01314544