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ENAMINE-ZINC04813353

 MMsINC code: MMs01552924
Type: Tautomer
Formula: C19H20N2O3S
SMILES:   s1cccc1C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C19H20N2O3S/c1-20(2)10-11-21-16(14-9-6-12-25-14)15(18(23)19(21)24)17(22)13-7-4-3-5-8-13/h3-9,12,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.4655  SlogP: 2.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113436  Sterimol/B1: 2.32568  Sterimol/B2: 3.15802  Sterimol/B3: 5.2861
  Sterimol/B4: 9.19691  Sterimol/L: 16.5044 
 
 Surface and Volume Properties
  Accessible surface: 606.877  Positive charged surface: 351.661  Negative charged surface: 255.216  Volume: 336.625
  Hydrophobic surface: 509.644  Hydrophilic surface: 97.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01552919
ENAMINE-ZINC04813353