MMsINC Database Search


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MMsINC code: MMs02367739

Type: Ionized
Formula: C₇H₈NO₃S-

SMILES:

S(=O)(=O)([O-])Cc1ccc(N)cc1

InChI:

InChI=1/C7H9NO3S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5,8H2,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8037 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -1.17139	SlogP: 0.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0841442	Sterimol/B1: 2.43367	Sterimol/B2: 2.43391	Sterimol/B3: 3.63553
Sterimol/B4: 4.84381	Sterimol/L: 11.684

Surface and Volume Properties
Accessible surface: 347.569	Positive charged surface: 173.101	Negative charged surface: 174.468	Volume: 154.125
Hydrophobic surface: 175.562	Hydrophilic surface: 172.007

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:

MMs02367738
NCID-ZINC01761787