MMsINC Database Search


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MMsINC code: MMs02783224

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O5S/c1-18-11-13-22(14-12-18)32(28,29)26(20-8-6-9-21(15-20)30-2)17-24(27)25-16-19-7-4-5-10-23(19)31-3/h4-15H,16-17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.497 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -5.63745	SlogP: 3.79032	Reactive groups: 0

Topological Properties
Globularity: 0.0655874	Sterimol/B1: 2.27142	Sterimol/B2: 2.32537	Sterimol/B3: 5.89398
Sterimol/B4: 12.5946	Sterimol/L: 17.5556

Surface and Volume Properties
Accessible surface: 759.568	Positive charged surface: 480.652	Negative charged surface: 278.916	Volume: 425.375
Hydrophobic surface: 657.44	Hydrophilic surface: 102.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.