MMsINC Database Search


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MMsINC code: MMs01534379

Type: Ionized
Formula: C₉H₁₀NO₅S-

SMILES:

S(=O)(=O)(N(OC)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.655 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: -1.60128	SlogP: -0.768	Reactive groups: 1

Topological Properties
Globularity: 0.139525	Sterimol/B1: 2.26932	Sterimol/B2: 2.32533	Sterimol/B3: 4.7306
Sterimol/B4: 6.52529	Sterimol/L: 12.2947

Surface and Volume Properties
Accessible surface: 419.156	Positive charged surface: 231.643	Negative charged surface: 187.513	Volume: 202.875
Hydrophobic surface: 266.795	Hydrophilic surface: 152.361

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:

MMs01534378
ENAMINE-ZINC04206659