MMsINC Database Search


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MMsINC code: MMs02048762

Type: Neutral
Formula: C₁₇H₁₅FN₂OS

SMILES:

S=C1NC2CC(Oc3c2cc(F)cc3)(N1c1ccccc1)C

InChI:

InChI=1/C17H15FN2OS/c1-17-10-14(13-9-11(18)7-8-15(13)21-17)19-16(22)20(17)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,19,22)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4344 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.77166	SlogP: 3.8557	Reactive groups: 0

Topological Properties
Globularity: 0.185936	Sterimol/B1: 2.41414	Sterimol/B2: 3.25202	Sterimol/B3: 5.83518
Sterimol/B4: 7.27526	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 495.942	Positive charged surface: 267.992	Negative charged surface: 227.949	Volume: 284.25
Hydrophobic surface: 396.243	Hydrophilic surface: 99.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.