MMsINC Database Search


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MMsINC code: MMs01782775

Type: Neutral
Formula: C₂₄H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O)C)c1ccc(cc1
)C

InChI:

InChI=1/C24H21NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-21-13-12-19-18-6-4-5-7-20(18)24(27)31-22(19)15(21)2/h4-13,16,25H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.228 kcal/mol

Physical Properties
Molecular Weight: 451.499 g/mol	logS: -7.63164	SlogP: 3.77544	Reactive groups: 0

Topological Properties
Globularity: 0.0393511	Sterimol/B1: 2.70496	Sterimol/B2: 3.05622	Sterimol/B3: 5.69527
Sterimol/B4: 5.82514	Sterimol/L: 21.9766

Surface and Volume Properties
Accessible surface: 696.656	Positive charged surface: 359.018	Negative charged surface: 327.633	Volume: 400.5
Hydrophobic surface: 525.13	Hydrophilic surface: 171.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.