MMsINC Database Search


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MMsINC code: MMs02579642

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1207 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.70948	SlogP: 1.48176	Reactive groups: 0

Topological Properties
Globularity: 0.441793	Sterimol/B1: 2.15178	Sterimol/B2: 4.327	Sterimol/B3: 5.06283
Sterimol/B4: 8.37025	Sterimol/L: 12.2205

Surface and Volume Properties
Accessible surface: 515.992	Positive charged surface: 258.159	Negative charged surface: 257.833	Volume: 293.625
Hydrophobic surface: 330.759	Hydrophilic surface: 185.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02579641
OTAVA-ZINC02184759