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MMsINC code: MMs01895782

Type: Neutral
Formula: C₈H₁₁NO₂S

SMILES:

s1c(ccc1CC)C(N)C(O)=O

InChI:

InChI=1/C8H11NO2S/c1-2-5-3-4-6(12-5)7(9)8(10)11/h3-4,7H,2,9H2,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7446 kcal/mol

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -1.36747	SlogP: 1.49037	Reactive groups: 0

Topological Properties
Globularity: 0.169134	Sterimol/B1: 2.75015	Sterimol/B2: 3.36278	Sterimol/B3: 4.46321
Sterimol/B4: 4.54531	Sterimol/L: 10.9599

Surface and Volume Properties
Accessible surface: 381.481	Positive charged surface: 235.209	Negative charged surface: 146.272	Volume: 171
Hydrophobic surface: 213.163	Hydrophilic surface: 168.318

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

MMs01895783
IBS-ZINC04812237