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CHEMDIV-ZINC00425825

 MMsINC code: MMs00851290
Type: Neutral
Formula: C13H13N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1ccccc1
InChI:   InChI=1/C13H13N3OS2/c17-11-7-4-8-16-12(14-11)19-13(15-16)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.399 g/mol  logS: -4.38244  SlogP: 3.1824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505695  Sterimol/B1: 3.37135  Sterimol/B2: 3.37608  Sterimol/B3: 3.58269
  Sterimol/B4: 4.55515  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 515.726  Positive charged surface: 274.894  Negative charged surface: 240.833  Volume: 257.875
  Hydrophobic surface: 334.027  Hydrophilic surface: 181.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.