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PUBCHEM-ZINC05674754

 MMsINC code: MMs03343502
Type: Neutral
Formula: C14H17N3O2S2
SMILES:   S(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C(=S)N(C)C
InChI:   InChI=1/C14H17N3O2S2/c1-17(2)14(20)21-16-12(13(18)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15-16H,7H2,1-2H3,(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.441 g/mol  logS: -3.98926  SlogP: 2.24787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174397  Sterimol/B1: 3.64303  Sterimol/B2: 3.84707  Sterimol/B3: 4.38374
  Sterimol/B4: 7.90345  Sterimol/L: 13.8131 
 
 Surface and Volume Properties
  Accessible surface: 544.728  Positive charged surface: 347.301  Negative charged surface: 194.745  Volume: 294.875
  Hydrophobic surface: 364.479  Hydrophilic surface: 180.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03343503
PUBCHEM-ZINC05674754