MMsINC Database Search


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MMsINC code: MMs01326774

Type: Neutral
Formula: C₂₀H₁₅FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1cc2[nH]ncc2cc1)c1ccc(F)cc1

InChI:

InChI=1/C20H15FN4O3S/c21-14-6-9-16(10-7-14)29(27,28)25-18-4-2-1-3-17(18)20(26)23-15-8-5-13-12-22-24-19(13)11-15/h1-12,25H,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9653 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -5.59441	SlogP: 3.7551	Reactive groups: 0

Topological Properties
Globularity: 0.102366	Sterimol/B1: 2.27676	Sterimol/B2: 3.55927	Sterimol/B3: 5.76622
Sterimol/B4: 9.09912	Sterimol/L: 15.9089

Surface and Volume Properties
Accessible surface: 613.092	Positive charged surface: 312.439	Negative charged surface: 294.409	Volume: 343.5
Hydrophobic surface: 455.127	Hydrophilic surface: 157.965

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.