MMsINC Database Search


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MMsINC code: MMs01521796

Type: Neutral
Formula: C₂₅H₂₅NO₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C25H25NO5S/c1-4-23(27)19-13-15-22(16-14-19)31-25(28)20-12-11-18(3)24(17-20)32(29,30)26(5-2)21-9-7-6-8-10-21/h6-17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.592 kcal/mol

Physical Properties
Molecular Weight: 451.543 g/mol	logS: -6.23808	SlogP: 5.02212	Reactive groups: 0

Topological Properties
Globularity: 0.0994366	Sterimol/B1: 4.83301	Sterimol/B2: 5.13692	Sterimol/B3: 5.79101
Sterimol/B4: 7.26979	Sterimol/L: 18.3406

Surface and Volume Properties
Accessible surface: 723.482	Positive charged surface: 414.921	Negative charged surface: 308.561	Volume: 420.125
Hydrophobic surface: 585.5	Hydrophilic surface: 137.982

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.