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FDA-ZINC03830908

 MMsINC code: MMs01726824
Type: Ionized
Formula: C19H22N3O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2N1C(=O)C(NC1(C)C)c1ccccc1
InChI:   InChI=1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -4.19876  SlogP: 0.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104153  Sterimol/B1: 3.96068  Sterimol/B2: 4.14612  Sterimol/B3: 5.03668
  Sterimol/B4: 5.30206  Sterimol/L: 16.4815 
 
 Surface and Volume Properties
  Accessible surface: 606.023  Positive charged surface: 311.68  Negative charged surface: 282.516  Volume: 356.125
  Hydrophobic surface: 378.484  Hydrophilic surface: 227.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01726823
FDA-ZINC03830908