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MMsINC code: MMs01001949

Type: Ionized
Formula: C₁₇H₁₆NO₄S-

SMILES:

s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)[O-]

InChI:

InChI=1/C17H17NO4S/c1-22-9-8-18-15(13-7-4-10-23-13)14(17(20)21)11-5-2-3-6-12(11)16(18)19/h2-7,10,14-15H,8-9H2,1H3,(H,20,21)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7867 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.45695	SlogP: 1.5206	Reactive groups: 0

Topological Properties
Globularity: 0.297361	Sterimol/B1: 3.92043	Sterimol/B2: 4.28381	Sterimol/B3: 5.13968
Sterimol/B4: 8.35628	Sterimol/L: 12.4491

Surface and Volume Properties
Accessible surface: 529.022	Positive charged surface: 313.276	Negative charged surface: 215.746	Volume: 301
Hydrophobic surface: 438.092	Hydrophilic surface: 90.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01001948
CHEMDIV-ZINC06724855