MMsINC Database Search


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MMsINC code: MMs02784215

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O6S/c1-17-8-14-20(15-9-17)33(29,30)26(18-10-12-19(31-2)13-11-18)16-23(27)25-22-7-5-4-6-21(22)24(28)32-3/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.449 kcal/mol

Physical Properties
Molecular Weight: 468.53 g/mol	logS: -6.02476	SlogP: 3.62422	Reactive groups: 0

Topological Properties
Globularity: 0.199965	Sterimol/B1: 2.70426	Sterimol/B2: 4.24049	Sterimol/B3: 6.66621
Sterimol/B4: 11.4779	Sterimol/L: 17.4036

Surface and Volume Properties
Accessible surface: 751.861	Positive charged surface: 484.296	Negative charged surface: 267.565	Volume: 425.875
Hydrophobic surface: 642.066	Hydrophilic surface: 109.795

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.