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PUBCHEM-ZINC00744962

 MMsINC code: MMs02736102
Type: Neutral
Formula: C27H43N3O4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)N1CCN(CC1)C(=O)C1CCCCC1)c1ccc(cc1)C
(C)(C)C
InChI:   InChI=1/C27H43N3O4S/c1-6-20(2)24(28-35(33,34)23-14-12-22(13-15-23)27(3,4)5)26(32)30-18-16-29(17-19-30)25(31)21-10-8-7-9-11-21/h12-15,20-21,24,28H,6-11,16-19H2,1-5H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.724 g/mol  logS: -6.62493  SlogP: 3.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1198  Sterimol/B1: 2.30391  Sterimol/B2: 3.79966  Sterimol/B3: 4.09145
  Sterimol/B4: 14.0793  Sterimol/L: 16.9994 
 
 Surface and Volume Properties
  Accessible surface: 780.483  Positive charged surface: 525.094  Negative charged surface: 255.389  Volume: 500.625
  Hydrophobic surface: 581.57  Hydrophilic surface: 198.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.