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MMsINC code: MMs02311043

Type: Neutral
Formula: C₁₀H₁₂O₃S

SMILES:

s1cccc1C1(OC1(CC)C(O)=O)C

InChI:

InChI=1/C10H12O3S/c1-3-10(8(11)12)9(2,13-10)7-5-4-6-14-7/h4-6H,3H2,1-2H3,(H,11,12)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7463 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -2.30862	SlogP: 2.5384	Reactive groups: 1

Topological Properties
Globularity: 0.0789133	Sterimol/B1: 2.5663	Sterimol/B2: 3.15799	Sterimol/B3: 3.18185
Sterimol/B4: 6.33451	Sterimol/L: 11.8072

Surface and Volume Properties
Accessible surface: 389.241	Positive charged surface: 211.886	Negative charged surface: 177.355	Volume: 192.125
Hydrophobic surface: 278.536	Hydrophilic surface: 110.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02311044
NCID-ZINC01675750