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PUBCHEM-ZINC02054376

 MMsINC code: MMs02866976
Type: Neutral
Formula: C12H14N4O2S3
SMILES:   s1ccnc1NC(=O)CCSCCC(=O)Nc1sccn1
InChI:   InChI=1/C12H14N4O2S3/c17-9(15-11-13-3-7-20-11)1-5-19-6-2-10(18)16-12-14-4-8-21-12/h3-4,7-8H,1-2,5-6H2,(H,13,15,17)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=32.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.468 g/mol  logS: -3.28186  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600869  Sterimol/B1: 2.37433  Sterimol/B2: 2.37658  Sterimol/B3: 2.56361
  Sterimol/B4: 5.69054  Sterimol/L: 21.8407 
 
 Surface and Volume Properties
  Accessible surface: 591.438  Positive charged surface: 358.938  Negative charged surface: 232.5  Volume: 290.75
  Hydrophobic surface: 419.441  Hydrophilic surface: 171.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.