MMsINC Database Search


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MMsINC code: MMs00917064

Type: Ionized
Formula: C₁₇H₁₆NO₆S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc2OCCOc2cc1

InChI:

InChI=1/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9244 kcal/mol

Physical Properties
Molecular Weight: 362.382 g/mol	logS: -3.55812	SlogP: 0.09727	Reactive groups: 0

Topological Properties
Globularity: 0.242832	Sterimol/B1: 2.32037	Sterimol/B2: 3.44898	Sterimol/B3: 5.00012
Sterimol/B4: 7.81319	Sterimol/L: 13.8592

Surface and Volume Properties
Accessible surface: 507.083	Positive charged surface: 284.019	Negative charged surface: 223.064	Volume: 311.625
Hydrophobic surface: 336.446	Hydrophilic surface: 170.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00917063
CHEMDIV-ZINC03886317