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ACROSORGANICS-ZINC02043553

 MMsINC code: MMs00012782
Type: Neutral
Formula: C5H13NOS
SMILES:   S(CCC(N)CO)C
InChI:   InChI=1/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.231 g/mol  logS: -0.27301  SlogP: 0.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730547  Sterimol/B1: 2.83407  Sterimol/B2: 2.9506  Sterimol/B3: 3.12549
  Sterimol/B4: 3.55729  Sterimol/L: 12.2863 
 
 Surface and Volume Properties
  Accessible surface: 343.864  Positive charged surface: 248.63  Negative charged surface: 95.2338  Volume: 138.25
  Hydrophobic surface: 202.995  Hydrophilic surface: 140.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00012783
ACROSORGANICS-ZINC02043553