MMsINC Database Search


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MMsINC code: MMs01774588

Type: Neutral
Formula: C₂₃H₂₀FNO₄S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OCC)=O)c1NC(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C23H20FNO4S/c1-3-29-23(27)21-18(15-8-11-17(24)12-9-15)14-30-22(21)25-20(26)13-10-16-6-4-5-7-19(16)28-2/h4-14H,3H2,1-2H3,(H,25,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.894 kcal/mol

Physical Properties
Molecular Weight: 425.48 g/mol	logS: -7.30638	SlogP: 5.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0287151	Sterimol/B1: 2.0818	Sterimol/B2: 2.51648	Sterimol/B3: 5.09473
Sterimol/B4: 9.07319	Sterimol/L: 20.1476

Surface and Volume Properties
Accessible surface: 716.205	Positive charged surface: 403.132	Negative charged surface: 313.073	Volume: 389.625
Hydrophobic surface: 626.527	Hydrophilic surface: 89.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.