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CHEMBLOCK-ZINC02980249

 MMsINC code: MMs00534737
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   S(CCC(O)=O)c1nc(SCCC(O)=O)nc(c1)-c1ccccc1
InChI:   InChI=1/C16H16N2O4S2/c19-14(20)6-8-23-13-10-12(11-4-2-1-3-5-11)17-16(18-13)24-9-7-15(21)22/h1-5,10H,6-9H2,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=6.57681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -5.39424  SlogP: 3.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00908674  Sterimol/B1: 2.37522  Sterimol/B2: 2.37608  Sterimol/B3: 5.2449
  Sterimol/B4: 5.3846  Sterimol/L: 17.1322 
 
 Surface and Volume Properties
  Accessible surface: 591.243  Positive charged surface: 328.524  Negative charged surface: 257.183  Volume: 320.875
  Hydrophobic surface: 325.612  Hydrophilic surface: 265.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00534738
CHEMBLOCK-ZINC02980249