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NCID-ZINC01560902

 MMsINC code: MMs02223158
Type: Neutral
Formula: C8H14ClNO4S
SMILES:   ClCC(=O)NC(C(O)CCSC)C(O)=O
InChI:   InChI=1/C8H14ClNO4S/c1-15-3-2-5(11)7(8(13)14)10-6(12)4-9/h5,7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=45.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.722 g/mol  logS: -1.51534  SlogP: -0.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0788364  Sterimol/B1: 3.12145  Sterimol/B2: 3.33386  Sterimol/B3: 4.18157
  Sterimol/B4: 6.09293  Sterimol/L: 14.0972 
 
 Surface and Volume Properties
  Accessible surface: 464.886  Positive charged surface: 247.75  Negative charged surface: 217.136  Volume: 215.375
  Hydrophobic surface: 204.795  Hydrophilic surface: 260.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02223159
NCID-ZINC01560902