MMsINC Database Search


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MMsINC code: MMs02657018

Type: Neutral
Formula: C₁₇H₁₂O₃S

SMILES:

S(C=1c2c(OC(=O)C=1C=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H12O3S/c1-11-6-8-12(9-7-11)21-16-13-4-2-3-5-15(13)20-17(19)14(16)10-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6787 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -6.16835	SlogP: 3.61632	Reactive groups: 1

Topological Properties
Globularity: 0.179644	Sterimol/B1: 2.56187	Sterimol/B2: 4.89285	Sterimol/B3: 5.05212
Sterimol/B4: 6.54112	Sterimol/L: 13.0129

Surface and Volume Properties
Accessible surface: 496.734	Positive charged surface: 258.961	Negative charged surface: 237.773	Volume: 269.75
Hydrophobic surface: 357.219	Hydrophilic surface: 139.515

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.