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PUBCHEM-ZINC06368589

 MMsINC code: MMs03689491
Type: Neutral
Formula: C14H16N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC)cc1
InChI:   InChI=1/C14H16N4O3S3/c1-2-3-12(19)17-13(22)16-10-4-6-11(7-5-10)24(20,21)18-14-15-8-9-23-14/h4-9H,2-3H2,1H3,(H,15,18)(H2,16,17,19,22)

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Potential Energy
Epot(MMFF94)=91.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.505 g/mol  logS: -4.90802  SlogP: 2.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276604  Sterimol/B1: 3.03151  Sterimol/B2: 3.90412  Sterimol/B3: 4.52669
  Sterimol/B4: 5.49321  Sterimol/L: 19.3768 
 
 Surface and Volume Properties
  Accessible surface: 605.989  Positive charged surface: 348.979  Negative charged surface: 257.01  Volume: 319.75
  Hydrophobic surface: 353.749  Hydrophilic surface: 252.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.