MMsINC Database Search


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MMsINC code: MMs02303256

Type: Ionized
Formula: C₁₁H₁₁N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(cc1)CC(=O)[O-])C(=O)N

InChI:

InChI=1/C11H12N2O4S/c12-11(17)18-6-9(14)13-8-3-1-7(2-4-8)5-10(15)16/h1-4H,5-6H2,(H2,12,17)(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4809 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -3.20469	SlogP: -0.27063	Reactive groups: 0

Topological Properties
Globularity: 0.0533368	Sterimol/B1: 2.79521	Sterimol/B2: 3.20684	Sterimol/B3: 3.79196
Sterimol/B4: 5.02281	Sterimol/L: 15.8379

Surface and Volume Properties
Accessible surface: 484.674	Positive charged surface: 245.786	Negative charged surface: 238.888	Volume: 230.5
Hydrophobic surface: 207.438	Hydrophilic surface: 277.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02303255
NCID-ZINC01667095