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PUBCHEM-ZINC02029969

 MMsINC code: MMs02858800
Type: Neutral
Formula: C4H11N3O4S
SMILES:   S(=O)(=O)(NN)CCC(N)C(O)=O
InChI:   InChI=1/C4H11N3O4S/c5-3(4(8)9)1-2-12(10,11)7-6/h3,7H,1-2,5-6H2,(H,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=49.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.215 g/mol  logS: 0.34347  SlogP: -2.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117981  Sterimol/B1: 3.40674  Sterimol/B2: 3.41137  Sterimol/B3: 3.67845
  Sterimol/B4: 4.06003  Sterimol/L: 11.5473 
 
 Surface and Volume Properties
  Accessible surface: 368.433  Positive charged surface: 219.457  Negative charged surface: 148.976  Volume: 154.75
  Hydrophobic surface: 63.3279  Hydrophilic surface: 305.1051
 
 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: no related molecules available.