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NCID-ZINC01560903

 MMsINC code: MMs02223161
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.742 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: 0.0761901  Sterimol/B1: 3.1478  Sterimol/B2: 3.21393  Sterimol/B3: 3.2918
  Sterimol/B4: 5.7525  Sterimol/L: 15.3801 
 
 Surface and Volume Properties
  Accessible surface: 460.423  Positive charged surface: 214.732  Negative charged surface: 245.691  Volume: 215.625
  Hydrophobic surface: 203.071  Hydrophilic surface: 257.352
 
 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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MMs02223160
NCID-ZINC01560903