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PUBCHEM-ZINC06292556

 MMsINC code: MMs03659999
Type: Neutral
Formula: C3H6N2O3S
SMILES:   S(N=O)CC(N)C(O)=O
InChI:   InChI=1/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=25.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.158 g/mol  logS: -0.80896  SlogP: -0.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198638  Sterimol/B1: 2.40447  Sterimol/B2: 3.18961  Sterimol/B3: 3.59419
  Sterimol/B4: 3.91823  Sterimol/L: 9.92917 
 
 Surface and Volume Properties
  Accessible surface: 304.541  Positive charged surface: 138.317  Negative charged surface: 166.224  Volume: 116.25
  Hydrophobic surface: 158.031  Hydrophilic surface: 146.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.