MMsINC Database Search


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MMsINC code: MMs02712760

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C17H19NO4S/c1-13(15-5-3-2-4-6-15)18-23(21,22)16-10-7-14(8-11-16)9-12-17(19)20/h2-8,10-11,13,18H,9,12H2,1H3,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8954 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.49121	SlogP: 1.50407	Reactive groups: 0

Topological Properties
Globularity: 0.0651013	Sterimol/B1: 2.35054	Sterimol/B2: 2.4989	Sterimol/B3: 5.67337
Sterimol/B4: 5.79617	Sterimol/L: 18.8231

Surface and Volume Properties
Accessible surface: 569.581	Positive charged surface: 296.056	Negative charged surface: 273.525	Volume: 310.25
Hydrophobic surface: 384.951	Hydrophilic surface: 184.63

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

search links for this molecule:

Parent related molecule:

MMs02712759
PUBCHEM-ZINC00611421