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CHEMBLOCK-ZINC02031576

 MMsINC code: MMs00529276
Type: Neutral
Formula: C7H13NS
SMILES:   S=CNC1CCCCC1
InChI:   InChI=1/C7H13NS/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.254 g/mol  logS: -2.36549  SlogP: 1.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184744  Sterimol/B1: 2.84344  Sterimol/B2: 3.55464  Sterimol/B3: 3.91928
  Sterimol/B4: 3.96822  Sterimol/L: 10.2325 
 
 Surface and Volume Properties
  Accessible surface: 331.119  Positive charged surface: 232.692  Negative charged surface: 98.4278  Volume: 149.75
  Hydrophobic surface: 227.251  Hydrophilic surface: 103.868
 
 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.