MMsINC Database Search


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MMsINC code: MMs00018846

Type: Neutral
Formula: C₆H₇NO₄S

SMILES:

S(O)(=O)(=O)C(O)c1ncccc1

InChI:

InChI=1/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7002 kcal/mol

Physical Properties
Molecular Weight: 189.191 g/mol	logS: 0.04804	SlogP: -0.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0698341	Sterimol/B1: 2.93226	Sterimol/B2: 3.18047	Sterimol/B3: 3.28894
Sterimol/B4: 4.80624	Sterimol/L: 11.0207

Surface and Volume Properties
Accessible surface: 339.955	Positive charged surface: 184.87	Negative charged surface: 155.085	Volume: 146.75
Hydrophobic surface: 184.168	Hydrophilic surface: 155.787

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00018847
ACROSORGANICS-ZINC06500276