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ENAMINE-ZINC03466180

 MMsINC code: MMs01459666
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C21H26N2O6S/c1-5-15(2)22-20(24)14-29-21(25)16-7-6-8-19(13-16)30(26,27)23(3)17-9-11-18(28-4)12-10-17/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -4.58317  SlogP: 2.5918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508128  Sterimol/B1: 2.14534  Sterimol/B2: 3.82769  Sterimol/B3: 5.20376
  Sterimol/B4: 6.41935  Sterimol/L: 22.502 
 
 Surface and Volume Properties
  Accessible surface: 739.372  Positive charged surface: 484.847  Negative charged surface: 254.525  Volume: 402.375
  Hydrophobic surface: 556.54  Hydrophilic surface: 182.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.