MMsINC Database Search


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MMsINC code: MMs00010743

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c(N)c2c1cccc2

InChI:

InChI=1/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0587 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.74328	SlogP: 1.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0272019	Sterimol/B1: 3.04871	Sterimol/B2: 3.04958	Sterimol/B3: 4.58198
Sterimol/B4: 5.55619	Sterimol/L: 10.5633

Surface and Volume Properties
Accessible surface: 380.876	Positive charged surface: 166.302	Negative charged surface: 205.713	Volume: 191.625
Hydrophobic surface: 182.486	Hydrophilic surface: 198.39

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00010742
ACROSORGANICS-ZINC01680647