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PUBCHEM-ZINC06761396

 MMsINC code: MMs03854722
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCCN(C)C)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C21H27N3O3S/c1-16(25)23-20(21(26)22-13-14-24(2)3)15-28-19-11-9-18(10-12-19)27-17-7-5-4-6-8-17/h4-12,20H,13-15H2,1-3H3,(H,22,26)(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.43938  SlogP: 2.7535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104103  Sterimol/B1: 2.11964  Sterimol/B2: 2.62245  Sterimol/B3: 6.05275
  Sterimol/B4: 11.283  Sterimol/L: 16.6365 
 
 Surface and Volume Properties
  Accessible surface: 738.306  Positive charged surface: 499.112  Negative charged surface: 239.194  Volume: 392
  Hydrophobic surface: 632.057  Hydrophilic surface: 106.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03854723
PUBCHEM-ZINC06761396