MMsINC Database Search


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MMsINC code: MMs00021780

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N)ccc2

InChI:

InChI=1/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9333 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.10523	SlogP: 1.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0196245	Sterimol/B1: 2.58612	Sterimol/B2: 2.62534	Sterimol/B3: 3.22883
Sterimol/B4: 5.90051	Sterimol/L: 11.6599

Surface and Volume Properties
Accessible surface: 384.132	Positive charged surface: 154.86	Negative charged surface: 218.202	Volume: 184
Hydrophobic surface: 214.184	Hydrophilic surface: 169.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00021779
ALFAAESAR-ZINC01680645