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ALFAAESAR-ZINC02168514

 MMsINC code: MMs00022732
Type: Neutral
Formula: C7H12N2OS
SMILES:   S=C=NCCN1CCOCC1
InChI:   InChI=1/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: -0.93398  SlogP: 0.4214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110575  Sterimol/B1: 2.43319  Sterimol/B2: 2.85439  Sterimol/B3: 3.68098
  Sterimol/B4: 5.09491  Sterimol/L: 12.6775 
 
 Surface and Volume Properties
  Accessible surface: 374.223  Positive charged surface: 263.866  Negative charged surface: 110.357  Volume: 166.125
  Hydrophobic surface: 236.685  Hydrophilic surface: 137.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00022733
ALFAAESAR-ZINC02168514