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CHEMDIV-ZINC06783278

 MMsINC code: MMs01022820
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1cccnc1
InChI:   InChI=1/C23H23N3O2S/c1-15(2)14-26-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(26)28)22(27)25-16-7-5-11-24-13-16/h3-13,15,20-21H,14H2,1-2H3,(H,25,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.52706  SlogP: 4.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241748  Sterimol/B1: 3.46815  Sterimol/B2: 4.13671  Sterimol/B3: 6.72683
  Sterimol/B4: 7.76119  Sterimol/L: 14.9288 
 
 Surface and Volume Properties
  Accessible surface: 639.036  Positive charged surface: 409.916  Negative charged surface: 229.12  Volume: 387
  Hydrophobic surface: 552.811  Hydrophilic surface: 86.225
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.