MMsINC Database Search


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MMsINC code: MMs02305779

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(N)c2c(c1)cccc2O

InChI:

InChI=1/C10H9NO4S/c11-8-5-7(16(13,14)15)4-6-2-1-3-9(12)10(6)8/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)=53.7735 kcal/mol

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

Topological Properties
Globularity: 0.0305347	Sterimol/B1: 2.42134	Sterimol/B2: 2.7792	Sterimol/B3: 3.37437
Sterimol/B4: 6.56389	Sterimol/L: 11.7691

Surface and Volume Properties
Accessible surface: 394.171	Positive charged surface: 167.248	Negative charged surface: 215.561	Volume: 190
Hydrophobic surface: 195.578	Hydrophilic surface: 198.593

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:

MMs02305778
NCID-ZINC01669727