MMsINC Database Search


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MMsINC code: MMs00767360

Type: Neutral
Formula: C₂₁H₁₅FO₄S

SMILES:

s1cccc1\C=C\C(=O)c1cc(F)ccc1OC(=O)c1ccccc1OC

InChI:

InChI=1/C21H15FO4S/c1-25-19-7-3-2-6-16(19)21(24)26-20-11-8-14(22)13-17(20)18(23)10-9-15-5-4-12-27-15/h2-13H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.025 kcal/mol

Physical Properties
Molecular Weight: 382.411 g/mol	logS: -6.2296	SlogP: 5.0111	Reactive groups: 1

Topological Properties
Globularity: 0.11972	Sterimol/B1: 2.5021	Sterimol/B2: 3.65486	Sterimol/B3: 7.44712
Sterimol/B4: 8.75733	Sterimol/L: 16.6307

Surface and Volume Properties
Accessible surface: 631.584	Positive charged surface: 325.126	Negative charged surface: 306.457	Volume: 340.875
Hydrophobic surface: 588.869	Hydrophilic surface: 42.715

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.