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ENAMINE-ZINC03240555

 MMsINC code: MMs01324537
Type: Neutral
Formula: C27H25N3O6S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc
2)cc1)C
InChI:   InChI=1/C27H25N3O6S2/c1-18-2-11-23-24(16-18)37-26(29-23)19-3-7-21(8-4-19)28-25(31)17-36-27(32)20-5-9-22(10-6-20)38(33,34)30-12-14-35-15-13-30/h2-11,16H,12-15,17H2,1H3,(H,28,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.644 g/mol  logS: -7.81277  SlogP: 4.08812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118497  Sterimol/B1: 3.60837  Sterimol/B2: 3.66516  Sterimol/B3: 3.92547
  Sterimol/B4: 8.20945  Sterimol/L: 26.606 
 
 Surface and Volume Properties
  Accessible surface: 873.408  Positive charged surface: 519.369  Negative charged surface: 354.04  Volume: 485
  Hydrophobic surface: 697.48  Hydrophilic surface: 175.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.