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NCID-ZINC04773090

 MMsINC code: MMs02403248
Type: Tautomer
Formula: C5H13NS
SMILES:   SC(CC)(CN)C
InChI:   InChI=1/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.232 g/mol  logS: -1.12655  SlogP: 1.0436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269936  Sterimol/B1: 3.20886  Sterimol/B2: 3.24602  Sterimol/B3: 3.65348
  Sterimol/B4: 3.86321  Sterimol/L: 9.44287 
 
 Surface and Volume Properties
  Accessible surface: 297.919  Positive charged surface: 210.175  Negative charged surface: 87.7441  Volume: 129.5
  Hydrophobic surface: 170.871  Hydrophilic surface: 127.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02403247
NCID-ZINC04773090