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NCID-ZINC01763640

MMsINC code: MMs02368627

Type: Neutral
Formula: C₈H₈O₃S

SMILES:

s1cc(cc1)C(=O)CCC(O)=O

InChI:

InChI=1/C8H8O3S/c9-7(1-2-8(10)11)6-3-4-12-5-6/h3-5H,1-2H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.24473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.10322	SlogP: 1.7956	Reactive groups: 0

Topological Properties
Globularity: 0.01913	Sterimol/B1: 2.37461	Sterimol/B2: 2.37579	Sterimol/B3: 2.80394
Sterimol/B4: 4.6476	Sterimol/L: 13.1377

Surface and Volume Properties
Accessible surface: 365.444	Positive charged surface: 168.763	Negative charged surface: 196.681	Volume: 162.125
Hydrophobic surface: 234.477	Hydrophilic surface: 130.967

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

MMs02368628
NCID-ZINC01763640