MMsINC Database Search


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MMsINC code: MMs01493516

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H19NO6S/c1-19(2)26(22,23)16-6-4-5-14(11-16)18(21)25-12-17(20)13-7-9-15(24-3)10-8-13/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4708 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.8298	SlogP: 1.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0212941	Sterimol/B1: 2.08914	Sterimol/B2: 2.73061	Sterimol/B3: 4.46578
Sterimol/B4: 7.58641	Sterimol/L: 20.7036

Surface and Volume Properties
Accessible surface: 640.529	Positive charged surface: 406.674	Negative charged surface: 233.855	Volume: 337.375
Hydrophobic surface: 500.537	Hydrophilic surface: 139.992

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.