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PUBCHEM-ZINC05966488

 MMsINC code: MMs03466275
Type: Neutral
Formula: C6H10N2S2
SMILES:   S=C1N(CCN(C)C1=S)C
InChI:   InChI=1/C6H10N2S2/c1-7-3-4-8(2)6(10)5(7)9/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: -2.81634  SlogP: 0.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844396  Sterimol/B1: 2.9007  Sterimol/B2: 2.95537  Sterimol/B3: 3.54332
  Sterimol/B4: 4.98337  Sterimol/L: 9.66562 
 
 Surface and Volume Properties
  Accessible surface: 347.616  Positive charged surface: 236.975  Negative charged surface: 110.641  Volume: 159.625
  Hydrophobic surface: 224.04  Hydrophilic surface: 123.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.