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ENAMINE-ZINC02660109

 MMsINC code: MMs01281597
Type: Neutral
Formula: C17H22N4O3S2
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1OC)CCSC)CC
InChI:   InChI=1/C17H22N4O3S2/c1-4-14-20-21-17(26-14)19-16(23)12(9-10-25-3)18-15(22)11-7-5-6-8-13(11)24-2/h5-8,12H,4,9-10H2,1-3H3,(H,18,22)(H,19,21,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.52 g/mol  logS: -4.90374  SlogP: 2.59927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522094  Sterimol/B1: 3.11882  Sterimol/B2: 4.46017  Sterimol/B3: 4.67802
  Sterimol/B4: 8.05505  Sterimol/L: 19.0545 
 
 Surface and Volume Properties
  Accessible surface: 680.741  Positive charged surface: 420.047  Negative charged surface: 260.694  Volume: 358.875
  Hydrophobic surface: 509.593  Hydrophilic surface: 171.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.