MMsINC Database Search


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MMsINC code: MMs01225710

Type: Ionized
Formula: C₁₇H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(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)=33.0537 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.38842	SlogP: 1.21017	Reactive groups: 0

Topological Properties
Globularity: 0.121819	Sterimol/B1: 3.04373	Sterimol/B2: 4.05004	Sterimol/B3: 4.93685
Sterimol/B4: 5.7315	Sterimol/L: 14.8716

Surface and Volume Properties
Accessible surface: 530.562	Positive charged surface: 259.224	Negative charged surface: 271.338	Volume: 297
Hydrophobic surface: 397.879	Hydrophilic surface: 132.683

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

search links for this molecule:

Parent related molecule:

MMs01225709
ENAMINE-ZINC00151266