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NCID-ZINC05340471

 MMsINC code: MMs02453036
Type: Ionized
Formula: C7H10NO5S-
SMILES:   S=C1OC2C(O)C(O)COC2(N1)C[O-]
InChI:   InChI=1/C7H10NO5S/c9-2-7-5(13-6(14)8-7)4(11)3(10)1-12-7/h3-5,10-11H,1-2H2,(H,8,14)/q-1/t3-,4+,5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=60.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.225 g/mol  logS: -1.03507  SlogP: -1.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260142  Sterimol/B1: 2.2797  Sterimol/B2: 3.16956  Sterimol/B3: 4.05893
  Sterimol/B4: 5.56997  Sterimol/L: 11.2796 
 
 Surface and Volume Properties
  Accessible surface: 369.28  Positive charged surface: 184.032  Negative charged surface: 185.248  Volume: 171.875
  Hydrophobic surface: 106.667  Hydrophilic surface: 262.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02453035
NCID-ZINC05340471