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IFLAB-ZINC01784730

 MMsINC code: MMs01985948
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(C(CC)C(O)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C20H21N3O4S/c1-5-14(20(26)27)23-9-21-18-15(19(23)25)12(4)16(28-18)17(24)22-13-7-6-10(2)8-11(13)3/h6-9,14H,5H2,1-4H3,(H,22,24)(H,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.38934  SlogP: 3.90446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418311  Sterimol/B1: 2.19973  Sterimol/B2: 4.34029  Sterimol/B3: 4.4362
  Sterimol/B4: 6.44377  Sterimol/L: 19.7337 
 
 Surface and Volume Properties
  Accessible surface: 644.25  Positive charged surface: 367.748  Negative charged surface: 276.502  Volume: 361.75
  Hydrophobic surface: 469.366  Hydrophilic surface: 174.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01985949
IFLAB-ZINC01784730