MMsINC Database Search


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MMsINC code: MMs01257729

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂S₂

SMILES:

s1c(nnc1SCc1ccc(F)cc1)NC(=O)c1ccccc1OC

InChI:

InChI=1/C17H14FN3O2S2/c1-23-14-5-3-2-4-13(14)15(22)19-16-20-21-17(25-16)24-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1411 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -7.02948	SlogP: 4.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0217895	Sterimol/B1: 2.44187	Sterimol/B2: 3.61757	Sterimol/B3: 3.62132
Sterimol/B4: 7.48635	Sterimol/L: 20.9572

Surface and Volume Properties
Accessible surface: 624.567	Positive charged surface: 331.245	Negative charged surface: 293.322	Volume: 324.875
Hydrophobic surface: 495.316	Hydrophilic surface: 129.251

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

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Ions/Tautomers related molecules: no related molecules available.