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ASINEX-ZINC01607283

 MMsINC code: MMs00255445
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
InChI:   InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.1095  SlogP: 0.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088486  Sterimol/B1: 2.28819  Sterimol/B2: 3.80021  Sterimol/B3: 5.61151
  Sterimol/B4: 5.661  Sterimol/L: 15.2521 
 
 Surface and Volume Properties
  Accessible surface: 575.739  Positive charged surface: 294.017  Negative charged surface: 257.742  Volume: 312.75
  Hydrophobic surface: 298.485  Hydrophilic surface: 277.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00255446
ASINEX-ZINC01607283