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ENAMINE-ZINC03459190

 MMsINC code: MMs01456043
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=
O
InChI:   InChI=1/C27H28N2O5S/c1-2-29(22-13-4-3-5-14-22)35(32,33)23-15-8-12-21(18-23)27(31)34-19-26(30)28-25-17-9-11-20-10-6-7-16-24(20)25/h3-8,10,12-16,18,25H,2,9,11,17,19H2,1H3,(H,28,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -6.67257  SlogP: 4.34787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444414  Sterimol/B1: 2.522  Sterimol/B2: 4.47821  Sterimol/B3: 4.86495
  Sterimol/B4: 7.25501  Sterimol/L: 22.6337 
 
 Surface and Volume Properties
  Accessible surface: 782.296  Positive charged surface: 454.321  Negative charged surface: 327.975  Volume: 461.375
  Hydrophobic surface: 633.726  Hydrophilic surface: 148.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.