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PUBCHEM-ZINC00053923

 MMsINC code: MMs02630489
Type: Neutral
Formula: C6H12N2OS
SMILES:   S=C(NC)N1CCOCC1
InChI:   InChI=1/C6H12N2OS/c1-7-6(10)8-2-4-9-5-3-8/h2-5H2,1H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.241 g/mol  logS: -1.2434  SlogP: -0.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114997  Sterimol/B1: 2.73211  Sterimol/B2: 3.39639  Sterimol/B3: 3.95894
  Sterimol/B4: 4.57392  Sterimol/L: 10.2253 
 
 Surface and Volume Properties
  Accessible surface: 344.514  Positive charged surface: 274.398  Negative charged surface: 70.1157  Volume: 153.75
  Hydrophobic surface: 255.51  Hydrophilic surface: 89.004
 
 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.