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NCID-ZINC05460803

 MMsINC code: MMs02463802
Type: Neutral
Formula: C5H9NS
SMILES:   S=C1NCCCC1
InChI:   InChI=1/C5H9NS/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.78167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.2 g/mol  logS: -1.43237  SlogP: 1.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244538  Sterimol/B1: 2.54495  Sterimol/B2: 2.56126  Sterimol/B3: 3.28428
  Sterimol/B4: 5.48516  Sterimol/L: 8.31317 
 
 Surface and Volume Properties
  Accessible surface: 284.751  Positive charged surface: 187.641  Negative charged surface: 97.11  Volume: 114.875
  Hydrophobic surface: 183.069  Hydrophilic surface: 101.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.