MMsINC Database Search


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MMsINC code: MMs00549062

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H19NO6S/c1-23-15-5-7-16(8-6-15)25-18(20)14-3-2-4-17(13-14)26(21,22)19-9-11-24-12-10-19/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6906 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.75436	SlogP: 1.9353	Reactive groups: 0

Topological Properties
Globularity: 0.0399257	Sterimol/B1: 2.88792	Sterimol/B2: 3.08396	Sterimol/B3: 4.5937
Sterimol/B4: 7.73945	Sterimol/L: 18.5706

Surface and Volume Properties
Accessible surface: 622.803	Positive charged surface: 409.012	Negative charged surface: 213.791	Volume: 331.5
Hydrophobic surface: 512.957	Hydrophilic surface: 109.846

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.