MMsINC Database Search


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MMsINC code: MMs01387089

Type: Neutral
Formula: C₂₅H₂₀O₄S

SMILES:

S1C\C(=C/c2ccc(OCc3ccc(cc3)C(OC)=O)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C25H20O4S/c1-28-25(27)19-10-6-18(7-11-19)15-29-21-12-8-17(9-13-21)14-20-16-30-23-5-3-2-4-22(23)24(20)26/h2-14H,15-16H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.667 kcal/mol

Physical Properties
Molecular Weight: 416.497 g/mol	logS: -7.34335	SlogP: 5.6906	Reactive groups: 1

Topological Properties
Globularity: 0.0215653	Sterimol/B1: 3.02989	Sterimol/B2: 3.38846	Sterimol/B3: 3.64898
Sterimol/B4: 5.7988	Sterimol/L: 23.9498

Surface and Volume Properties
Accessible surface: 715.147	Positive charged surface: 410.894	Negative charged surface: 304.253	Volume: 392.875
Hydrophobic surface: 588.537	Hydrophilic surface: 126.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.