MMsINC Database Search


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MMsINC code: MMs00554098

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N\c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H17FN2OS/c1-13-2-4-14(5-3-13)17-12-23-18(21(17)10-11-22)20-16-8-6-15(19)7-9-16/h2-9,12,22H,10-11H2,1H3/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9046 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -4.8491	SlogP: 4.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0748819	Sterimol/B1: 3.09026	Sterimol/B2: 4.38644	Sterimol/B3: 4.40195
Sterimol/B4: 4.76428	Sterimol/L: 17.5454

Surface and Volume Properties
Accessible surface: 562.013	Positive charged surface: 331.052	Negative charged surface: 230.962	Volume: 308.625
Hydrophobic surface: 475.697	Hydrophilic surface: 86.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.