MMsINC Database Search


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MMsINC code: MMs03486830

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(cc(OC)c1OC)\C=C/C(O)=O

InChI:

InChI=1/C19H21NO6S/c1-25-16-12-15(8-9-18(21)22)13-17(19(16)26-2)27(23,24)20-11-10-14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6825 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -3.62821	SlogP: 2.32257	Reactive groups: 0

Topological Properties
Globularity: 0.115454	Sterimol/B1: 2.34707	Sterimol/B2: 4.16587	Sterimol/B3: 4.1786
Sterimol/B4: 9.14185	Sterimol/L: 16.5194

Surface and Volume Properties
Accessible surface: 629.911	Positive charged surface: 407.26	Negative charged surface: 222.651	Volume: 349.5
Hydrophobic surface: 474.133	Hydrophilic surface: 155.778

Pharmacophoric Properties
Hydrogen bond donors: 3	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.