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ENAMINE-ZINC03350984

 MMsINC code: MMs01389573
Type: Tautomer
Formula: C24H23N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C24H23N3O3S2/c28-24(20-17-25-21-10-5-4-9-19(20)21)23(18-7-2-1-3-8-18)26-12-14-27(15-13-26)32(29,30)22-11-6-16-31-22/h1-11,16-17,23,25H,12-15H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -5.46723  SlogP: 4.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934221  Sterimol/B1: 2.44796  Sterimol/B2: 3.21556  Sterimol/B3: 5.39654
  Sterimol/B4: 10.0431  Sterimol/L: 18.7654 
 
 Surface and Volume Properties
  Accessible surface: 714.016  Positive charged surface: 371.742  Negative charged surface: 336.996  Volume: 421
  Hydrophobic surface: 604.269  Hydrophilic surface: 109.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs01389572
ENAMINE-ZINC03350984