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PUBCHEM-ZINC02388814

 MMsINC code: MMs02886846
Type: Neutral
Formula: C11H10N4S3
SMILES:   S1c2c(N(CSc3nncn3C)C1=S)cccc2
InChI:   InChI=1/C11H10N4S3/c1-14-6-12-13-10(14)17-7-15-8-4-2-3-5-9(8)18-11(15)16/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.427 g/mol  logS: -5.19886  SlogP: 3.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947931  Sterimol/B1: 2.14265  Sterimol/B2: 3.76455  Sterimol/B3: 5.33461
  Sterimol/B4: 6.90926  Sterimol/L: 14.0351 
 
 Surface and Volume Properties
  Accessible surface: 486.655  Positive charged surface: 250.14  Negative charged surface: 236.515  Volume: 253
  Hydrophobic surface: 298.251  Hydrophilic surface: 188.404
 
 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.