MMsINC Database Search


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MMsINC code: MMs01973647

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO4S/c1-2-13-8-10-15(11-9-13)23(21,22)18-16(12-17(19)20)14-6-4-3-5-7-14/h3-11,16,18H,2,12H2,1H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.54955 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.11811	SlogP: 1.50407	Reactive groups: 0

Topological Properties
Globularity: 0.123086	Sterimol/B1: 3.77134	Sterimol/B2: 4.2556	Sterimol/B3: 5.05694
Sterimol/B4: 6.22849	Sterimol/L: 15.5897

Surface and Volume Properties
Accessible surface: 552.673	Positive charged surface: 294.701	Negative charged surface: 257.972	Volume: 307
Hydrophobic surface: 392.63	Hydrophilic surface: 160.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01973646
IFLAB-ZINC00096984