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PUBCHEM-ZINC04831650

 MMsINC code: MMs03177338
Type: Neutral
Formula: C8H15N3OS
SMILES:   S=C1NCCN1CN1CCOCC1
InChI:   InChI=1/C8H15N3OS/c13-8-9-1-2-11(8)7-10-3-5-12-6-4-10/h1-7H2,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.294 g/mol  logS: -0.99563  SlogP: -0.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153978  Sterimol/B1: 2.56262  Sterimol/B2: 3.38822  Sterimol/B3: 4.60175
  Sterimol/B4: 4.80857  Sterimol/L: 11.476 
 
 Surface and Volume Properties
  Accessible surface: 393.657  Positive charged surface: 323.074  Negative charged surface: 70.5823  Volume: 190.625
  Hydrophobic surface: 283.441  Hydrophilic surface: 110.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.