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NCID-ZINC05742397

 MMsINC code: MMs02493445
Type: Ionized
Formula: C8H12NO5S-
SMILES:   S1C(C)(C)C(NC1(O)C(=O)[O-])C(OC)=O
InChI:   InChI=1/C8H13NO5S/c1-7(2)4(5(10)14-3)9-8(13,15-7)6(11)12/h4,9,13H,1-3H3,(H,11,12)/p-1/t4-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.252 g/mol  logS: -1.72646  SlogP: -1.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224747  Sterimol/B1: 2.52871  Sterimol/B2: 2.58363  Sterimol/B3: 4.54806
  Sterimol/B4: 5.72497  Sterimol/L: 12.3176 
 
 Surface and Volume Properties
  Accessible surface: 396.399  Positive charged surface: 223.548  Negative charged surface: 172.851  Volume: 195.875
  Hydrophobic surface: 174.485  Hydrophilic surface: 221.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02493444
NCID-ZINC05742397