MMsINC Database Search


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MMsINC code: MMs03216411

Type: Ionized
Formula: C₁₂H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C12H11NO4S/c1-8(14)13-11-4-2-10-7-12(18(15,16)17)5-3-9(10)6-11/h2-7H,1H3,(H,13,14)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7816 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.5938	SlogP: 1.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0131446	Sterimol/B1: 2.80822	Sterimol/B2: 3.18834	Sterimol/B3: 3.7583
Sterimol/B4: 4.75539	Sterimol/L: 14.9193

Surface and Volume Properties
Accessible surface: 452.232	Positive charged surface: 188.516	Negative charged surface: 253.359	Volume: 222.875
Hydrophobic surface: 284.696	Hydrophilic surface: 167.536

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

search links for this molecule:

Parent related molecule:

MMs03216410
PUBCHEM-ZINC05160873