MMsINC Database Search


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MMsINC code: MMs02305781

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N)c(O)cc2

InChI:

InChI=1/C10H9NO4S/c11-10-8-3-2-7(16(13,14)15)5-6(8)1-4-9(10)12/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)=58.3858 kcal/mol

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

Topological Properties
Globularity: 0.0213691	Sterimol/B1: 2.48026	Sterimol/B2: 2.70652	Sterimol/B3: 3.13414
Sterimol/B4: 6.05235	Sterimol/L: 12.1966

Surface and Volume Properties
Accessible surface: 391.916	Positive charged surface: 164.067	Negative charged surface: 217.831	Volume: 189.625
Hydrophobic surface: 185.009	Hydrophilic surface: 206.907

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:

MMs02305780
NCID-ZINC01669728