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IFLAB-ZINC04337282

 MMsINC code: MMs02042968
Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1cccc1C(=O)N1CCOC1CNC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C18H19N3O4S/c22-16(19-11-13-5-2-1-3-6-13)17(23)20-12-15-21(8-9-25-15)18(24)14-7-4-10-26-14/h1-7,10,15H,8-9,11-12H2,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.51694  SlogP: 1.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704155  Sterimol/B1: 3.54193  Sterimol/B2: 4.05833  Sterimol/B3: 5.31056
  Sterimol/B4: 5.6381  Sterimol/L: 17.3305 
 
 Surface and Volume Properties
  Accessible surface: 635.623  Positive charged surface: 367.886  Negative charged surface: 267.737  Volume: 338.25
  Hydrophobic surface: 500.681  Hydrophilic surface: 134.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.