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IBS-ZINC01835915

 MMsINC code: MMs01778466
Type: Neutral
Formula: C13H13NO3S4
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(CCSC)C(O)=O)C1=S
InChI:   InChI=1/C13H13NO3S4/c1-19-6-4-9(12(16)17)14-11(15)10(21-13(14)18)7-8-3-2-5-20-8/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)/b10-7-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.515 g/mol  logS: -5.23411  SlogP: 3.1556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984608  Sterimol/B1: 2.23871  Sterimol/B2: 4.03276  Sterimol/B3: 4.64352
  Sterimol/B4: 9.25152  Sterimol/L: 14.6149 
 
 Surface and Volume Properties
  Accessible surface: 549.37  Positive charged surface: 236.185  Negative charged surface: 313.186  Volume: 296.375
  Hydrophobic surface: 325.88  Hydrophilic surface: 223.49
 
 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


MMs01778467
IBS-ZINC01835915