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NCID-ZINC04428796

 MMsINC code: MMs02387041
Type: Neutral
Formula: C5H10N2O4S
SMILES:   S(=O)(CC(N)C(O)=O)CC(=O)N
InChI:   InChI=1/C5H10N2O4S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=38.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.211 g/mol  logS: 0.18305  SlogP: -2.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519961  Sterimol/B1: 2.74074  Sterimol/B2: 2.96045  Sterimol/B3: 3.03921
  Sterimol/B4: 4.07006  Sterimol/L: 12.4019 
 
 Surface and Volume Properties
  Accessible surface: 371.662  Positive charged surface: 255.26  Negative charged surface: 116.401  Volume: 156.75
  Hydrophobic surface: 99.2108  Hydrophilic surface: 272.4512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.