MMsINC Database Search


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MMsINC code: MMs03743467

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S₂

SMILES:

S1\C(=C\c2ccccc2OCc2ccccc2F)\C(=O)N(Cc2cccnc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.398 kcal/mol

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

Topological Properties
Globularity: 0.0293435	Sterimol/B1: 3.04942	Sterimol/B2: 3.89212	Sterimol/B3: 4.03909
Sterimol/B4: 8.47489	Sterimol/L: 19.2187

Surface and Volume Properties
Accessible surface: 670.587	Positive charged surface: 343.637	Negative charged surface: 326.95	Volume: 387.75
Hydrophobic surface: 519.446	Hydrophilic surface: 151.141

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.