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PUBCHEM-ZINC04508832

 MMsINC code: MMs03126820
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N(CC=C)CC(=O)N(Cc1n(ccc1)C)C1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-4-13-23(29(26,27)20-11-9-19(28-3)10-12-20)16-21(25)24(17-7-8-17)15-18-6-5-14-22(18)2/h4-6,9-12,14,17H,1,7-8,13,15-16H2,2-3H3

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Potential Energy
Epot(MMFF94)=69.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -2.72206  SlogP: 3.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289424  Sterimol/B1: 5.09189  Sterimol/B2: 5.56481  Sterimol/B3: 5.76008
  Sterimol/B4: 8.82457  Sterimol/L: 13.918 
 
 Surface and Volume Properties
  Accessible surface: 669.128  Positive charged surface: 435.671  Negative charged surface: 233.457  Volume: 401.75
  Hydrophobic surface: 496.279  Hydrophilic surface: 172.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.