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ACROSORGANICS-ZINC03860478

 MMsINC code: MMs00015428
Type: Neutral
Formula: C4H7NOS
SMILES:   S1CCC(N)C1=O
InChI:   InChI=1/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=18.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -1.0117  SlogP: -0.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159562  Sterimol/B1: 2.3793  Sterimol/B2: 2.5336  Sterimol/B3: 3.02024
  Sterimol/B4: 4.80981  Sterimol/L: 8.0425 
 
 Surface and Volume Properties
  Accessible surface: 270.305  Positive charged surface: 168.939  Negative charged surface: 101.366  Volume: 103.625
  Hydrophobic surface: 114.98  Hydrophilic surface: 155.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.