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CHEMBRIDGE-ZINC00495358

 MMsINC code: MMs00630254
Type: Neutral
Formula: C8H14N2OS
SMILES:   S=C(N)CN1CCCCCC1=O
InChI:   InChI=1/C8H14N2OS/c9-7(12)6-10-5-3-1-2-4-8(10)11/h1-6H2,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -1.62514  SlogP: 0.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137533  Sterimol/B1: 3.09638  Sterimol/B2: 3.35961  Sterimol/B3: 4.06292
  Sterimol/B4: 4.7529  Sterimol/L: 11.1161 
 
 Surface and Volume Properties
  Accessible surface: 368.981  Positive charged surface: 246.352  Negative charged surface: 122.628  Volume: 177.25
  Hydrophobic surface: 215.398  Hydrophilic surface: 153.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.