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PUBCHEM-ZINC06855245

 MMsINC code: MMs03875078
Type: Ionized
Formula: C7H12NOS+
SMILES:   SC#CC[NH+]1CCOCC1
InChI:   InChI=1/C7H11NOS/c10-7-1-2-8-3-5-9-6-4-8/h10H,2-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -1.72818  SlogP: -1.20779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117773  Sterimol/B1: 2.39635  Sterimol/B2: 3.09813  Sterimol/B3: 3.15583
  Sterimol/B4: 5.2751  Sterimol/L: 11.8367 
 
 Surface and Volume Properties
  Accessible surface: 362.303  Positive charged surface: 267.624  Negative charged surface: 94.6792  Volume: 162.25
  Hydrophobic surface: 240.561  Hydrophilic surface: 121.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03875077
PUBCHEM-ZINC06855245