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ENAMINE-ZINC02655506

 MMsINC code: MMs01278560
Type: Neutral
Formula: C25H23N3O7S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)c
(OC)cc1
InChI:   InChI=1/C25H23N3O7S/c1-34-22-11-10-19(36(32,33)28-13-12-16-4-2-3-5-21(16)28)14-20(22)25(31)35-15-23(29)27-18-8-6-17(7-9-18)24(26)30/h2-11,14H,12-13,15H2,1H3,(H2,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.539 g/mol  logS: -5.98683  SlogP: 2.34097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525792  Sterimol/B1: 2.46168  Sterimol/B2: 3.56161  Sterimol/B3: 4.8194
  Sterimol/B4: 11.3019  Sterimol/L: 20.8091 
 
 Surface and Volume Properties
  Accessible surface: 805.517  Positive charged surface: 490.359  Negative charged surface: 315.159  Volume: 446.125
  Hydrophobic surface: 560.983  Hydrophilic surface: 244.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.