MMsINC Database Search


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MMsINC code: MMs01626176

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c1-9-5-6-12(14-8-9)15-20(18,19)11-4-2-3-10(7-11)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3632 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.49016	SlogP: 0.55432	Reactive groups: 0

Topological Properties
Globularity: 0.19121	Sterimol/B1: 3.46781	Sterimol/B2: 4.31917	Sterimol/B3: 4.85817
Sterimol/B4: 6.4924	Sterimol/L: 11.9129

Surface and Volume Properties
Accessible surface: 478.137	Positive charged surface: 227.626	Negative charged surface: 250.511	Volume: 249
Hydrophobic surface: 298.057	Hydrophilic surface: 180.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01626175
ENAMINE-ZINC05601587