MMsINC Database Search


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MMsINC code: MMs02775026

Type: Neutral
Formula: C₂₅H₂₇NO₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)COc1ccc(cc1C)-c1cc(ccc1)C

InChI:

InChI=1/C25H27NO4S/c1-19-4-3-5-22(16-19)23-8-11-25(20(2)17-23)30-18-21-6-9-24(10-7-21)31(27,28)26-12-14-29-15-13-26/h3-11,16-17H,12-15,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.188 kcal/mol

Physical Properties
Molecular Weight: 437.56 g/mol	logS: -6.46897	SlogP: 4.83674	Reactive groups: 0

Topological Properties
Globularity: 0.0281856	Sterimol/B1: 2.15977	Sterimol/B2: 3.61717	Sterimol/B3: 3.61798
Sterimol/B4: 8.09249	Sterimol/L: 22.3801

Surface and Volume Properties
Accessible surface: 737.582	Positive charged surface: 445.955	Negative charged surface: 281.006	Volume: 420.125
Hydrophobic surface: 666.379	Hydrophilic surface: 71.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.