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ACROSORGANICS-ZINC01694668

 MMsINC code: MMs00011258
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8946 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: 0.0743717  Sterimol/B1: 2.86451  Sterimol/B2: 2.95211  Sterimol/B3: 3.01423
  Sterimol/B4: 3.69722  Sterimol/L: 12.2762 
 
 Surface and Volume Properties
  Accessible surface: 339.577  Positive charged surface: 238.569  Negative charged surface: 101.008  Volume: 139.25
  Hydrophobic surface: 198.894  Hydrophilic surface: 140.683
 
 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


MMs00011259
ACROSORGANICS-ZINC01694668