MMsINC Database Search


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MMsINC code: MMs01973643

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(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)=7.79739 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.76336	SlogP: 1.55854	Reactive groups: 0

Topological Properties
Globularity: 0.210072	Sterimol/B1: 3.49853	Sterimol/B2: 4.98898	Sterimol/B3: 5.18672
Sterimol/B4: 5.84755	Sterimol/L: 14.3928

Surface and Volume Properties
Accessible surface: 517.327	Positive charged surface: 278.713	Negative charged surface: 238.615	Volume: 305.125
Hydrophobic surface: 374.923	Hydrophilic surface: 142.404

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:

MMs01973642
IFLAB-ZINC00096979