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PUBCHEM-ZINC06077379

 MMsINC code: MMs03530080
Type: Neutral
Formula: C27H37N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(C(=O)NC2CCCCC2)c2cc(OC)ccc2)c
c1
InChI:   InChI=1/C27H37N3O4S/c1-20-15-17-30(18-16-20)35(32,33)25-13-11-23(12-14-25)28-26(21-7-6-10-24(19-21)34-2)27(31)29-22-8-4-3-5-9-22/h6-7,10-14,19-20,22,26,28H,3-5,8-9,15-18H2,1-2H3,(H,29,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.676 g/mol  logS: -5.82626  SlogP: 4.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480181  Sterimol/B1: 4.2614  Sterimol/B2: 4.68048  Sterimol/B3: 6.04081
  Sterimol/B4: 6.87925  Sterimol/L: 22.3049 
 
 Surface and Volume Properties
  Accessible surface: 830.365  Positive charged surface: 585.308  Negative charged surface: 245.057  Volume: 484.625
  Hydrophobic surface: 708.383  Hydrophilic surface: 121.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.