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PUBCHEM-ZINC01444544

 MMsINC code: MMs02806266
Type: Neutral
Formula: C28H27N3O5S
SMILES:   S(=O)(=O)(NC)c1c2c(ccc1)c(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1
)ccc2
InChI:   InChI=1/C28H27N3O5S/c1-29-37(34,35)26-17-9-14-22-23(26)15-8-16-24(22)30-27(32)25(18-20-10-4-2-5-11-20)31-28(33)36-19-21-12-6-3-7-13-21/h2-17,25,29H,18-19H2,1H3,(H,30,32)(H,31,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.606 g/mol  logS: -7.14949  SlogP: 4.49047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495078  Sterimol/B1: 2.11157  Sterimol/B2: 4.20412  Sterimol/B3: 5.77796
  Sterimol/B4: 8.33231  Sterimol/L: 21.3157 
 
 Surface and Volume Properties
  Accessible surface: 801.982  Positive charged surface: 457.754  Negative charged surface: 336.471  Volume: 474.5
  Hydrophobic surface: 644.731  Hydrophilic surface: 157.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.