MMsINC Database Search


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MMsINC code: MMs00561484

Type: Ionized
Formula: C₁₇H₁₆NO₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7247 kcal/mol

Physical Properties
Molecular Weight: 362.382 g/mol	logS: -3.60248	SlogP: 0.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0785664	Sterimol/B1: 2.89594	Sterimol/B2: 3.54807	Sterimol/B3: 5.28462
Sterimol/B4: 5.78809	Sterimol/L: 17.3975

Surface and Volume Properties
Accessible surface: 575.021	Positive charged surface: 324.754	Negative charged surface: 250.267	Volume: 314.625
Hydrophobic surface: 405.495	Hydrophilic surface: 169.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00561483
CHEMBLOCK-ZINC04604676