MMsINC Database Search


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MMsINC code: MMs00538955

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(N(CC(CC(=O)[O-])c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8419 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.14058	SlogP: 1.2309	Reactive groups: 0

Topological Properties
Globularity: 0.150558	Sterimol/B1: 2.63779	Sterimol/B2: 2.68498	Sterimol/B3: 5.53291
Sterimol/B4: 6.95468	Sterimol/L: 13.4335

Surface and Volume Properties
Accessible surface: 554.917	Positive charged surface: 283.815	Negative charged surface: 271.102	Volume: 310.25
Hydrophobic surface: 410.138	Hydrophilic surface: 144.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00538954
CHEMBLOCK-ZINC03626858