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CHEMDIV-ZINC06783287

 MMsINC code: MMs01022827
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cccc1C1N(C2CCCC2)C(=O)c2c(cccc2)C1C(=O)Nc1cccnc1
InChI:   InChI=1/C24H23N3O2S/c28-23(26-16-7-5-13-25-15-16)21-18-10-3-4-11-19(18)24(29)27(17-8-1-2-9-17)22(21)20-12-6-14-30-20/h3-7,10-15,17,21-22H,1-2,8-9H2,(H,26,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.75223  SlogP: 5.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310761  Sterimol/B1: 2.49234  Sterimol/B2: 3.48588  Sterimol/B3: 6.97938
  Sterimol/B4: 10.0701  Sterimol/L: 15.3156 
 
 Surface and Volume Properties
  Accessible surface: 645.388  Positive charged surface: 425.633  Negative charged surface: 219.755  Volume: 393.375
  Hydrophobic surface: 603.867  Hydrophilic surface: 41.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.