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IBS-ZINC04044586

 MMsINC code: MMs01877572
Type: Neutral
Formula: C24H20N2O3S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2cc3OCOc3cc2)C(=O)C1CC=C
InChI:   InChI=1/C24H20N2O3S/c1-2-5-15-23(27)18-11-16-14-6-3-4-7-17(14)25-21(16)22(26(18)24(15)30)13-8-9-19-20(10-13)29-12-28-19/h2-4,6-10,15,18,22,25H,1,5,11-12H2/t15-,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.48833  SlogP: 4.41057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179866  Sterimol/B1: 2.3516  Sterimol/B2: 4.16529  Sterimol/B3: 4.6822
  Sterimol/B4: 9.58708  Sterimol/L: 16.7216 
 
 Surface and Volume Properties
  Accessible surface: 646.753  Positive charged surface: 359.684  Negative charged surface: 281.343  Volume: 381.625
  Hydrophobic surface: 440.072  Hydrophilic surface: 206.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.