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MMsINC code: MMs02349252

Type: Neutral
Formula: C₈H₁₁NO₃S

SMILES:

S(O)(=O)(=O)CC(N)c1ccccc1

InChI:

InChI=1/C8H11NO3S/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H,10,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5098 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.07035	SlogP: 0.104	Reactive groups: 0

Topological Properties
Globularity: 0.106861	Sterimol/B1: 2.84271	Sterimol/B2: 3.55897	Sterimol/B3: 3.6272
Sterimol/B4: 3.83247	Sterimol/L: 12.2776

Surface and Volume Properties
Accessible surface: 379.58	Positive charged surface: 188.896	Negative charged surface: 190.683	Volume: 173.5
Hydrophobic surface: 222.086	Hydrophilic surface: 157.494

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

MMs02349253
NCID-ZINC01725410