MMsINC Database Search


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MMsINC code: MMs01323314

Type: Neutral
Formula: C₂₀H₁₆O₃S

SMILES:

s1c(ccc1C)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C20H16O3S/c1-14-7-12-19(24-14)20(22)23-13-18(21)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0078 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.4123	SlogP: 4.76322	Reactive groups: 0

Topological Properties
Globularity: 0.00252234	Sterimol/B1: 2.37712	Sterimol/B2: 2.5122	Sterimol/B3: 2.83772
Sterimol/B4: 5.39527	Sterimol/L: 21.3991

Surface and Volume Properties
Accessible surface: 608.628	Positive charged surface: 282.503	Negative charged surface: 315.054	Volume: 321
Hydrophobic surface: 532.406	Hydrophilic surface: 76.222

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.