MMsINC Database Search


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MMsINC code: MMs03743435

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S₂

SMILES:

S1\C(=C\c2ccccc2OCc2cc(F)ccc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C23H17FN2O2S2/c24-19-8-3-5-16(11-19)15-28-20-9-2-1-7-18(20)12-21-22(27)26(23(29)30-21)14-17-6-4-10-25-13-17/h1-13H,14-15H2/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.783 kcal/mol

Physical Properties
Molecular Weight: 436.531 g/mol	logS: -6.86097	SlogP: 5.7339	Reactive groups: 0

Topological Properties
Globularity: 0.133388	Sterimol/B1: 2.33784	Sterimol/B2: 3.74036	Sterimol/B3: 6.2733
Sterimol/B4: 9.40814	Sterimol/L: 16.2292

Surface and Volume Properties
Accessible surface: 690.721	Positive charged surface: 364.586	Negative charged surface: 326.135	Volume: 389.625
Hydrophobic surface: 546.972	Hydrophilic surface: 143.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.