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MMsINC code: MMs02863071

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S(O)(=O)(=O)c1c2cc(N)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9145 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -3.03371	SlogP: 1.103	Reactive groups: 0

Topological Properties
Globularity: 0.0253496	Sterimol/B1: 2.49779	Sterimol/B2: 2.72439	Sterimol/B3: 3.30031
Sterimol/B4: 6.62222	Sterimol/L: 10.582

Surface and Volume Properties
Accessible surface: 385.589	Positive charged surface: 183.183	Negative charged surface: 191.336	Volume: 184.5
Hydrophobic surface: 213.72	Hydrophilic surface: 171.869

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02863072
PUBCHEM-ZINC02041215