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ASINEX-ZINC00307337

MMsINC code: MMs00115263

Type: Neutral
Formula: C₇H₈O₃S

SMILES:

s1c(ccc1COC)C(O)=O

InChI:

InChI=1/C7H8O3S/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3193 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -1.43007	SlogP: 1.8591	Reactive groups: 0

Topological Properties
Globularity: 0.0389267	Sterimol/B1: 2.46788	Sterimol/B2: 2.94163	Sterimol/B3: 3.27213
Sterimol/B4: 4.21565	Sterimol/L: 12.0163

Surface and Volume Properties
Accessible surface: 361.081	Positive charged surface: 218.133	Negative charged surface: 142.948	Volume: 151.5
Hydrophobic surface: 242.596	Hydrophilic surface: 118.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00115264
ASINEX-ZINC00307337