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PUBCHEM-ZINC06561829

 MMsINC code: MMs03795765
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   S1CCC(NC(=O)c2nc(sc2)C2CCN(CC2)C(OCC#C)=O)C1=O
InChI:   InChI=1/C17H19N3O4S2/c1-2-8-24-17(23)20-6-3-11(4-7-20)15-19-13(10-26-15)14(21)18-12-5-9-25-16(12)22/h1,10-12H,3-9H2,(H,18,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.6392  SlogP: 1.85421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624479  Sterimol/B1: 2.3048  Sterimol/B2: 2.86432  Sterimol/B3: 6.12705
  Sterimol/B4: 6.13841  Sterimol/L: 20.3507 
 
 Surface and Volume Properties
  Accessible surface: 666.062  Positive charged surface: 379.303  Negative charged surface: 286.759  Volume: 348
  Hydrophobic surface: 463.097  Hydrophilic surface: 202.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.