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NCID-ZINC05440554

 MMsINC code: MMs02463292
Type: Neutral
Formula: C3H8N2O5S
SMILES:   S(=O)(=O)(NO)CC(N)C(O)=O
InChI:   InChI=1/C3H8N2O5S/c4-2(3(6)7)1-11(9,10)5-8/h2,5,8H,1,4H2,(H,6,7)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.172 g/mol  logS: 0.72178  SlogP: -2.2931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162443  Sterimol/B1: 2.90353  Sterimol/B2: 3.0153  Sterimol/B3: 3.98534
  Sterimol/B4: 4.0483  Sterimol/L: 10.1132 
 
 Surface and Volume Properties
  Accessible surface: 337.892  Positive charged surface: 191.814  Negative charged surface: 146.079  Volume: 132.625
  Hydrophobic surface: 44.1534  Hydrophilic surface: 293.7386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02463293
NCID-ZINC05440554