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ENAMINE-ZINC01870907

 MMsINC code: MMs01245175
Type: Neutral
Formula: C8H10NO3S3-
SMILES:   S1CC(=O)N(C(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=21.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.37 g/mol  logS: -3.94433  SlogP: -0.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16782  Sterimol/B1: 3.72127  Sterimol/B2: 4.05457  Sterimol/B3: 4.84507
  Sterimol/B4: 5.98537  Sterimol/L: 11.4611 
 
 Surface and Volume Properties
  Accessible surface: 432.055  Positive charged surface: 175.497  Negative charged surface: 256.558  Volume: 215.125
  Hydrophobic surface: 180.84  Hydrophilic surface: 251.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01245176
ENAMINE-ZINC01870907