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ENAMINE-ZINC03487028

 MMsINC code: MMs01468971
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2
)=O
InChI:   InChI=1/C27H28N2O5S/c1-19-13-15-22(16-14-19)29(2)35(32,33)23-10-5-9-21(17-23)27(31)34-18-26(30)28-25-12-6-8-20-7-3-4-11-24(20)25/h3-5,7,9-11,13-17,25H,6,8,12,18H2,1-2H3,(H,28,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -6.81928  SlogP: 4.26619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737808  Sterimol/B1: 1.969  Sterimol/B2: 4.01024  Sterimol/B3: 5.86356
  Sterimol/B4: 10.6163  Sterimol/L: 19.8447 
 
 Surface and Volume Properties
  Accessible surface: 807.328  Positive charged surface: 496.865  Negative charged surface: 310.464  Volume: 459.5
  Hydrophobic surface: 682.654  Hydrophilic surface: 124.674
 
 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.