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NCID-ZINC01725977

 MMsINC code: MMs02349701
Type: Neutral
Formula: C5H11NS
SMILES:   SC(CN1CC1)C
InChI:   InChI=1/C5H11NS/c1-5(7)4-6-2-3-6/h5,7H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.216 g/mol  logS: -0.95294  SlogP: 0.6203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164874  Sterimol/B1: 2.47763  Sterimol/B2: 2.8034  Sterimol/B3: 3.10631
  Sterimol/B4: 4.77354  Sterimol/L: 9.38279 
 
 Surface and Volume Properties
  Accessible surface: 309.852  Positive charged surface: 192.48  Negative charged surface: 117.372  Volume: 126.625
  Hydrophobic surface: 236.945  Hydrophilic surface: 72.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02349702
NCID-ZINC01725977