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CHEMDIV-ZINC06753008

 MMsINC code: MMs01016175
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(C)c1ccc(cc1)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O2S/c1-3-4-13-25-21(14-9-11-15(28-2)12-10-14)18-19(23-24-20(18)22(25)27)16-7-5-6-8-17(16)26/h5-12,21,26H,3-4,13H2,1-2H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=109.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.00311  SlogP: 4.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219627  Sterimol/B1: 2.99791  Sterimol/B2: 3.64392  Sterimol/B3: 6.40902
  Sterimol/B4: 9.84068  Sterimol/L: 16.1137 
 
 Surface and Volume Properties
  Accessible surface: 648.166  Positive charged surface: 390.737  Negative charged surface: 257.43  Volume: 378.625
  Hydrophobic surface: 440.248  Hydrophilic surface: 207.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.