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ANALYTICONDISCOVERY-ZINC08296526

 MMsINC code: MMs00039440
Type: Neutral
Formula: C24H21N3O4S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C24H21N3O4S/c1-31-16-7-4-14(5-8-16)15-6-9-18-17(13-15)24(30)27-11-10-19(21(27)23(29)25-18)26-22(28)20-3-2-12-32-20/h2-9,12-13,19,21H,10-11H2,1H3,(H,25,29)(H,26,28)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -6.35046  SlogP: 3.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951211  Sterimol/B1: 2.25611  Sterimol/B2: 5.26118  Sterimol/B3: 6.2436
  Sterimol/B4: 7.15643  Sterimol/L: 21.4353 
 
 Surface and Volume Properties
  Accessible surface: 716.334  Positive charged surface: 390.278  Negative charged surface: 314.985  Volume: 402.25
  Hydrophobic surface: 577.932  Hydrophilic surface: 138.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.