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NCID-ZINC01560902

 MMsINC code: MMs02223159
Type: Ionized
Formula: C8H13ClNO4S-
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)/p-1/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.714 g/mol  logS: -1.77579  SlogP: -1.4261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095319  Sterimol/B1: 3.09554  Sterimol/B2: 3.45303  Sterimol/B3: 3.90877
  Sterimol/B4: 5.75269  Sterimol/L: 14.1198 
 
 Surface and Volume Properties
  Accessible surface: 456.254  Positive charged surface: 214.393  Negative charged surface: 241.861  Volume: 213
  Hydrophobic surface: 202.65  Hydrophilic surface: 253.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02223158
NCID-ZINC01560902