MMsINC Database Search


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MMsINC code: MMs00829725

Type: Ionized
Formula: C₁₅H₁₄NO₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1c2cc(O)c(cc2ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO6S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)23(20,21)16-4-6-22-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9464 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.3357	SlogP: -0.0702	Reactive groups: 0

Topological Properties
Globularity: 0.125288	Sterimol/B1: 2.51904	Sterimol/B2: 3.2698	Sterimol/B3: 4.73588
Sterimol/B4: 7.82571	Sterimol/L: 13.9777

Surface and Volume Properties
Accessible surface: 492.273	Positive charged surface: 263.41	Negative charged surface: 221.478	Volume: 277
Hydrophobic surface: 303.389	Hydrophilic surface: 188.884

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

MMs00829724
CHEMDIV-ZINC00041919