MMsINC Database Search


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MMsINC code: MMs03378447

Type: Ionized
Formula: C₈H₇NO₃S₂

SMILES:

s1c2c([n+](C)c1S(=O)(=O)[O-])cccc2

InChI:

InChI=1/C8H7NO3S2/c1-9-6-4-2-3-5-7(6)13-8(9)14(10,11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4303 kcal/mol

Physical Properties
Molecular Weight: 229.28 g/mol	logS: -2.66294	SlogP: 0.9891	Reactive groups: 0

Topological Properties
Globularity: 0.036	Sterimol/B1: 2.24646	Sterimol/B2: 2.90949	Sterimol/B3: 3.10859
Sterimol/B4: 5.97984	Sterimol/L: 11.1862

Surface and Volume Properties
Accessible surface: 370.077	Positive charged surface: 163.465	Negative charged surface: 206.611	Volume: 178.375
Hydrophobic surface: 234.035	Hydrophilic surface: 136.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03378446
PUBCHEM-ZINC05764923