MMsINC Database Search


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MMsINC code: MMs02579641

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H17NO5S/c1-9-6-10(2)15(11(3)7-9)23(21,22)17-12-4-5-13(16(19)20)14(18)8-12/h4-8,17-18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0097 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.44903	SlogP: 2.81646	Reactive groups: 0

Topological Properties
Globularity: 0.228328	Sterimol/B1: 2.06854	Sterimol/B2: 4.47965	Sterimol/B3: 4.66122
Sterimol/B4: 8.13381	Sterimol/L: 13.5576

Surface and Volume Properties
Accessible surface: 524.481	Positive charged surface: 309.592	Negative charged surface: 214.889	Volume: 291.625
Hydrophobic surface: 326.395	Hydrophilic surface: 198.086

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02579642
OTAVA-ZINC02184759