MMsINC Database Search


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MMsINC code: MMs03028072

Type: Ionized
Formula: C₁₁H₁₁N₂O₄S-

SMILES:

s1cccc1C1(NC(=O)N(CCC(=O)[O-])C1=O)C

InChI:

InChI=1/C11H12N2O4S/c1-11(7-3-2-6-18-7)9(16)13(10(17)12-11)5-4-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,17)(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.87602 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -2.07448	SlogP: -0.0334	Reactive groups: 0

Topological Properties
Globularity: 0.134103	Sterimol/B1: 2.26522	Sterimol/B2: 2.80261	Sterimol/B3: 4.95473
Sterimol/B4: 6.97135	Sterimol/L: 13.4255

Surface and Volume Properties
Accessible surface: 451.855	Positive charged surface: 215.914	Negative charged surface: 235.941	Volume: 225.625
Hydrophobic surface: 252.612	Hydrophilic surface: 199.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03028071
PUBCHEM-ZINC03632217