MMsINC Database Search


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MMsINC code: MMs01501698

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(Oc1cc(OC)cc(OC)c1)=O

InChI:

InChI=1/C17H19NO6S/c1-18(2)25(20,21)16-7-5-6-12(8-16)17(19)24-15-10-13(22-3)9-14(11-15)23-4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1476 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.51326	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.0733684	Sterimol/B1: 3.01692	Sterimol/B2: 4.51382	Sterimol/B3: 5.54797
Sterimol/B4: 6.79151	Sterimol/L: 16.3414

Surface and Volume Properties
Accessible surface: 615.268	Positive charged surface: 432.573	Negative charged surface: 182.695	Volume: 326
Hydrophobic surface: 508.927	Hydrophilic surface: 106.341

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.