MMsINC Database Search


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MMsINC code: MMs01366566

Type: Neutral
Formula: C₂₄H₂₃NO₆S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C24H23NO6S/c1-17(26)19-11-12-23(30-2)21(13-19)16-31-24(27)20-9-6-10-22(14-20)32(28,29)25-15-18-7-4-3-5-8-18/h3-14,25H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3838 kcal/mol

Physical Properties
Molecular Weight: 453.515 g/mol	logS: -5.50304	SlogP: 4.2661	Reactive groups: 0

Topological Properties
Globularity: 0.0729998	Sterimol/B1: 2.95869	Sterimol/B2: 3.58165	Sterimol/B3: 6.59345
Sterimol/B4: 9.00334	Sterimol/L: 19.7218

Surface and Volume Properties
Accessible surface: 753.427	Positive charged surface: 424.995	Negative charged surface: 328.433	Volume: 415.5
Hydrophobic surface: 585.229	Hydrophilic surface: 168.198

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.