MMsINC Database Search


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MMsINC code: MMs01995115

Type: Neutral
Formula: C₁₇H₁₂O₃S

SMILES:

s1cccc1C(OCC(=O)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C17H12O3S/c18-15(11-20-17(19)16-9-4-10-21-16)14-8-3-6-12-5-1-2-7-13(12)14/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4214 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -5.55041	SlogP: 3.941	Reactive groups: 0

Topological Properties
Globularity: 0.0029016	Sterimol/B1: 2.36789	Sterimol/B2: 2.37709	Sterimol/B3: 3.14436
Sterimol/B4: 6.92124	Sterimol/L: 17.0598

Surface and Volume Properties
Accessible surface: 529.982	Positive charged surface: 241.715	Negative charged surface: 277.196	Volume: 271.625
Hydrophobic surface: 459.163	Hydrophilic surface: 70.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.