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PUBCHEM-ZINC05191338

 MMsINC code: MMs03222297
Type: Ionized
Formula: C4H10NS+
SMILES:   SC1CCC1[NH3+]
InChI:   InChI=1/C4H9NS/c5-3-1-2-4(3)6/h3-4,6H,1-2,5H2/p+1/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.197 g/mol  logS: -0.79835  SlogP: -0.3109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245745  Sterimol/B1: 2.28761  Sterimol/B2: 2.83241  Sterimol/B3: 3.04908
  Sterimol/B4: 5.381  Sterimol/L: 7.97377 
 
 Surface and Volume Properties
  Accessible surface: 281.747  Positive charged surface: 96.4452  Negative charged surface: 52.0723  Volume: 109.625
  Hydrophobic surface: 157.989  Hydrophilic surface: 123.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03222296
PUBCHEM-ZINC05191338