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NCID-ZINC01725977

 MMsINC code: MMs02349702
Type: Tautomer
Formula: C5H12NS+
SMILES:   SC(C[NH+]1CC1)C
InChI:   InChI=1/C5H11NS/c1-5(7)4-6-2-3-6/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.224 g/mol  logS: -0.92855  SlogP: -0.7968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145735  Sterimol/B1: 2.68275  Sterimol/B2: 2.87748  Sterimol/B3: 2.94137
  Sterimol/B4: 4.46607  Sterimol/L: 9.61771 
 
 Surface and Volume Properties
  Accessible surface: 308.542  Positive charged surface: 245.778  Negative charged surface: 62.7637  Volume: 130.75
  Hydrophobic surface: 226.383  Hydrophilic surface: 82.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02349701
NCID-ZINC01725977