MMsINC Database Search


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MMsINC code: MMs00196164

Type: Ionized
Formula: C₁₆H₁₈NO₇S-

SMILES:

S(=O)(=O)(C)C1C(N(CCCC(=O)[O-])C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H19NO7S/c1-24-11-7-5-10(6-8-11)13-15(25(2,22)23)14(20)16(21)17(13)9-3-4-12(18)19/h5-8,13,15H,3-4,9H2,1-2H3,(H,18,19)/p-1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8029 kcal/mol

Physical Properties
Molecular Weight: 368.386 g/mol	logS: -2.40674	SlogP: -0.8136	Reactive groups: 0

Topological Properties
Globularity: 0.199846	Sterimol/B1: 4.39794	Sterimol/B2: 4.52864	Sterimol/B3: 6.7902
Sterimol/B4: 7.11763	Sterimol/L: 13.9624

Surface and Volume Properties
Accessible surface: 587.279	Positive charged surface: 321.201	Negative charged surface: 266.078	Volume: 316.75
Hydrophobic surface: 352.919	Hydrophilic surface: 234.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00196163
ASINEX-ZINC00858148