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ASINEX-ZINC00279477

 MMsINC code: MMs00106837
Type: Neutral
Formula: C6H10N2OS2
SMILES:   S=C(N1CCOCC1)C(=S)N
InChI:   InChI=1/C6H10N2OS2/c7-5(10)6(11)8-1-3-9-4-2-8/h1-4H2,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.291 g/mol  logS: -2.75245  SlogP: -0.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185579  Sterimol/B1: 2.35597  Sterimol/B2: 3.95945  Sterimol/B3: 4.88628
  Sterimol/B4: 4.95014  Sterimol/L: 10.2737 
 
 Surface and Volume Properties
  Accessible surface: 356.75  Positive charged surface: 220.499  Negative charged surface: 136.251  Volume: 168.375
  Hydrophobic surface: 168.379  Hydrophilic surface: 188.371
 
 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.