MMsINC Database Search


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MMsINC code: MMs01394448

Type: Neutral
Formula: C₂₆H₂₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1ccc(cc1C)-c1ccc(cc1)C)=O

InChI:

InChI=1/C26H27NO4S/c1-19-9-11-21(12-10-19)22-13-14-25(20(2)17-22)31-26(28)23-7-6-8-24(18-23)32(29,30)27-15-4-3-5-16-27/h6-14,17-18H,3-5,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.054 kcal/mol

Physical Properties
Molecular Weight: 449.571 g/mol	logS: -7.22742	SlogP: 5.36424	Reactive groups: 0

Topological Properties
Globularity: 0.040398	Sterimol/B1: 3.32197	Sterimol/B2: 3.96408	Sterimol/B3: 4.07759
Sterimol/B4: 7.34442	Sterimol/L: 22.2826

Surface and Volume Properties
Accessible surface: 749.559	Positive charged surface: 429.724	Negative charged surface: 309.454	Volume: 428.75
Hydrophobic surface: 672.164	Hydrophilic surface: 77.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.