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PUBCHEM-ZINC03781855

 MMsINC code: MMs03075932
Type: Ionized
Formula: C12H14NO5S3-
SMILES:   S1C2N(C(=O)C2C(O)C)C(C(=O)[O-])=C1SC1CCS(=O)C1
InChI:   InChI=1/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,10-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=51.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.444 g/mol  logS: -3.26087  SlogP: -0.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925969  Sterimol/B1: 2.9861  Sterimol/B2: 3.31789  Sterimol/B3: 4.79608
  Sterimol/B4: 6.37824  Sterimol/L: 15.5187 
 
 Surface and Volume Properties
  Accessible surface: 527.447  Positive charged surface: 259.563  Negative charged surface: 237.178  Volume: 278.625
  Hydrophobic surface: 248.591  Hydrophilic surface: 278.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03075931
PUBCHEM-ZINC03781855