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ENAMINE-ZINC06607571

 MMsINC code: MMs01685412
Type: Neutral
Formula: C13H17N3S3
SMILES:   S1\C(\NN=C1SCCSC)=N\c1cccc(C)c1C
InChI:   InChI=1/C13H17N3S3/c1-9-5-4-6-11(10(9)2)14-12-15-16-13(19-12)18-8-7-17-3/h4-6H,7-8H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.498 g/mol  logS: -5.55082  SlogP: 3.99454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372059  Sterimol/B1: 2.53699  Sterimol/B2: 4.2524  Sterimol/B3: 4.81711
  Sterimol/B4: 4.83013  Sterimol/L: 18.5483 
 
 Surface and Volume Properties
  Accessible surface: 569.99  Positive charged surface: 305.279  Negative charged surface: 264.712  Volume: 287
  Hydrophobic surface: 392.546  Hydrophilic surface: 177.444
 
 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.