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AURORAFEINCHEMIE-ZINC04084523

 MMsINC code: MMs00467823
Type: Neutral
Formula: C24H19N3O2S
SMILES:   s1cccc1CNC(=O)C1N2C(c3c(cccc3)C2=O)c2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C24H19N3O2S/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-11,20,22,26H,12-13H2,(H,25,28)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -5.68915  SlogP: 4.37757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890461  Sterimol/B1: 2.94342  Sterimol/B2: 3.02129  Sterimol/B3: 4.4099
  Sterimol/B4: 9.7894  Sterimol/L: 17.8901 
 
 Surface and Volume Properties
  Accessible surface: 668.175  Positive charged surface: 345.44  Negative charged surface: 317.171  Volume: 381.625
  Hydrophobic surface: 575.123  Hydrophilic surface: 93.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.