MMsINC Database Search


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MMsINC code: MMs01306745

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C9H10NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H-,10,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2771 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -2.34482	SlogP: 0.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0364301	Sterimol/B1: 2.92885	Sterimol/B2: 3.22155	Sterimol/B3: 4.04612
Sterimol/B4: 4.45111	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 424.511	Positive charged surface: 212.529	Negative charged surface: 211.982	Volume: 192.25
Hydrophobic surface: 260.134	Hydrophilic surface: 164.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01306744
ENAMINE-ZINC03208259