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PUBCHEM-ZINC05751655

 MMsINC code: MMs03370986
Type: Neutral
Formula: C12H15NO5S3
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)/t5-,6+,7+,10-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=112.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.452 g/mol  logS: -3.00042  SlogP: 0.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698035  Sterimol/B1: 2.49593  Sterimol/B2: 3.80659  Sterimol/B3: 4.36096
  Sterimol/B4: 7.12332  Sterimol/L: 15.1441 
 
 Surface and Volume Properties
  Accessible surface: 518.73  Positive charged surface: 306.413  Negative charged surface: 185.621  Volume: 278.25
  Hydrophobic surface: 250.604  Hydrophilic surface: 268.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03370987
PUBCHEM-ZINC05751655