MMsINC Database Search


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MMsINC code: MMs01243031

Type: Neutral
Formula: C₈H₉NO₄S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C8H9NO4S/c1-9-14(12,13)7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.21248 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -1.19226	SlogP: 0.2929	Reactive groups: 0

Topological Properties
Globularity: 0.114026	Sterimol/B1: 2.32531	Sterimol/B2: 2.73212	Sterimol/B3: 4.64873
Sterimol/B4: 5.93062	Sterimol/L: 10.914

Surface and Volume Properties
Accessible surface: 385.407	Positive charged surface: 220.019	Negative charged surface: 165.388	Volume: 177.125
Hydrophobic surface: 199.272	Hydrophilic surface: 186.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01243032
ENAMINE-ZINC01621224