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CHEMBLOCK-ZINC04687031

 MMsINC code: MMs00569069
Type: Neutral
Formula: C15H19NO4S2
SMILES:   s1c(ccc1C(=O)NC(CCSC)C(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C15H19NO4S2/c1-15(2,20)8-6-10-4-5-12(22-10)13(17)16-11(14(18)19)7-9-21-3/h4-5,11,20H,7,9H2,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=33.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.452 g/mol  logS: -4.03377  SlogP: 1.80661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677816  Sterimol/B1: 2.35689  Sterimol/B2: 5.30807  Sterimol/B3: 5.41968
  Sterimol/B4: 5.95363  Sterimol/L: 16.3793 
 
 Surface and Volume Properties
  Accessible surface: 631.643  Positive charged surface: 342.428  Negative charged surface: 289.215  Volume: 314.75
  Hydrophobic surface: 384.821  Hydrophilic surface: 246.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00569070
CHEMBLOCK-ZINC04687031