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ASINEX-ZINC03871699

 MMsINC code: MMs00290889
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -3.47961  SlogP: 0.86077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901257  Sterimol/B1: 3.04738  Sterimol/B2: 3.19886  Sterimol/B3: 4.63215
  Sterimol/B4: 5.29079  Sterimol/L: 15.9721 
 
 Surface and Volume Properties
  Accessible surface: 554.071  Positive charged surface: 300.354  Negative charged surface: 231.368  Volume: 299.5
  Hydrophobic surface: 329.978  Hydrophilic surface: 224.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00290890
ASINEX-ZINC03871699