MMsINC Database Search


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MMsINC code: MMs00210572

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O5S/c1-15-4-7-17(8-5-15)28(24,25)22-12-10-21(11-13-22)20(23)16-6-9-18(26-2)19(14-16)27-3/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.901 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.85644	SlogP: 2.15892	Reactive groups: 0

Topological Properties
Globularity: 0.112362	Sterimol/B1: 2.58065	Sterimol/B2: 4.62922	Sterimol/B3: 5.11062
Sterimol/B4: 7.30815	Sterimol/L: 18.5787

Surface and Volume Properties
Accessible surface: 657.93	Positive charged surface: 447.239	Negative charged surface: 210.692	Volume: 370.375
Hydrophobic surface: 553.914	Hydrophilic surface: 104.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.