MMsINC Database Search


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MMsINC code: MMs00204227

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1)C

InChI:

InChI=1/C24H26N2O4S/c1-30-23-14-8-19(9-15-23)16-17-25-24(27)21-10-12-22(13-11-21)26(31(2,28)29)18-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.634 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.09222	SlogP: 3.90027	Reactive groups: 0

Topological Properties
Globularity: 0.042566	Sterimol/B1: 3.13895	Sterimol/B2: 4.69361	Sterimol/B3: 4.88421
Sterimol/B4: 6.42041	Sterimol/L: 21.0985

Surface and Volume Properties
Accessible surface: 731.07	Positive charged surface: 429.577	Negative charged surface: 301.493	Volume: 419
Hydrophobic surface: 603.42	Hydrophilic surface: 127.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.