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NCID-ZINC01626946

 MMsINC code: MMs02273271
Type: Neutral
Formula: C13H17NO4S2
SMILES:   S(SCCNC(OCc1ccccc1)=O)CCC(O)=O
InChI:   InChI=1/C13H17NO4S2/c15-12(16)6-8-19-20-9-7-14-13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=-0.297906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.414 g/mol  logS: -3.58127  SlogP: 3.0353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358033  Sterimol/B1: 2.76154  Sterimol/B2: 3.05856  Sterimol/B3: 4.14171
  Sterimol/B4: 5.47994  Sterimol/L: 19.5025 
 
 Surface and Volume Properties
  Accessible surface: 588.225  Positive charged surface: 340.149  Negative charged surface: 248.076  Volume: 285.625
  Hydrophobic surface: 350.099  Hydrophilic surface: 238.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02273272
NCID-ZINC01626946