MMsINC Database Search


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MMsINC code: MMs02741126

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H19NO6S/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-25(21,22)14-6-4-13(5-7-14)17(19)20/h3-8,11,18H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2445 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.12239	SlogP: 1.92297	Reactive groups: 0

Topological Properties
Globularity: 0.138145	Sterimol/B1: 2.3696	Sterimol/B2: 4.65503	Sterimol/B3: 6.34452
Sterimol/B4: 6.35728	Sterimol/L: 16.3159

Surface and Volume Properties
Accessible surface: 620.495	Positive charged surface: 398.115	Negative charged surface: 222.38	Volume: 321
Hydrophobic surface: 422.875	Hydrophilic surface: 197.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02741127
PUBCHEM-ZINC00882660