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CHEMBLOCK-ZINC04687033

 MMsINC code: MMs00569071
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0891 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: 0.0642805  Sterimol/B1: 2.37818  Sterimol/B2: 4.77676  Sterimol/B3: 5.1599
  Sterimol/B4: 6.45511  Sterimol/L: 16.5546 
 
 Surface and Volume Properties
  Accessible surface: 632.641  Positive charged surface: 343.614  Negative charged surface: 289.027  Volume: 316.375
  Hydrophobic surface: 384.689  Hydrophilic surface: 247.952
 
 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


MMs00569072
CHEMBLOCK-ZINC04687033