MMsINC Database Search


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MMsINC code: MMs01492730

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂S

SMILES:

S(CC(=O)NCc1ccc(F)cc1)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C18H18FN3O2S/c1-2-24-14-7-8-15-16(9-14)22-18(21-15)25-11-17(23)20-10-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4286 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.04076	SlogP: 3.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0207531	Sterimol/B1: 3.58995	Sterimol/B2: 3.61926	Sterimol/B3: 3.6194
Sterimol/B4: 5.76855	Sterimol/L: 21.2583

Surface and Volume Properties
Accessible surface: 648.639	Positive charged surface: 387.61	Negative charged surface: 261.029	Volume: 331.875
Hydrophobic surface: 476.017	Hydrophilic surface: 172.622

Pharmacophoric Properties
Hydrogen bond donors: 3	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.