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NCID-ZINC01560901

 MMsINC code: MMs02223157
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)=31.176 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: 0.0952802  Sterimol/B1: 3.09475  Sterimol/B2: 3.45318  Sterimol/B3: 3.90991
  Sterimol/B4: 5.7522  Sterimol/L: 14.1202 
 
 Surface and Volume Properties
  Accessible surface: 455.549  Positive charged surface: 214.554  Negative charged surface: 240.996  Volume: 213.25
  Hydrophobic surface: 202.141  Hydrophilic surface: 253.408
 
 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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MMs02223156
NCID-ZINC01560901