MMsINC Database Search


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MMsINC code: MMs02199061

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccc2c(cccc2)c1N

InChI:

InChI=1/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/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)=55.7759 kcal/mol

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

Topological Properties
Globularity: 0.0210758	Sterimol/B1: 3.04636	Sterimol/B2: 3.04796	Sterimol/B3: 4.23312
Sterimol/B4: 4.43078	Sterimol/L: 11.6195

Surface and Volume Properties
Accessible surface: 375.93	Positive charged surface: 153.356	Negative charged surface: 212.031	Volume: 183.875
Hydrophobic surface: 230.458	Hydrophilic surface: 145.472

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:

MMs02199060
NANOSIN-ZINC01669725