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NCID-ZINC04507542

 MMsINC code: MMs02388813
Type: Neutral
Formula: C5H12N2O2S
SMILES:   S(CCC(N)C(=O)NO)C
InChI:   InChI=1/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.229 g/mol  logS: -0.5575  SlogP: -0.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641584  Sterimol/B1: 2.5427  Sterimol/B2: 2.97897  Sterimol/B3: 3.03014
  Sterimol/B4: 4.68072  Sterimol/L: 12.5881 
 
 Surface and Volume Properties
  Accessible surface: 363.54  Positive charged surface: 223.432  Negative charged surface: 140.108  Volume: 153
  Hydrophobic surface: 150.729  Hydrophilic surface: 212.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.