MMsINC Database Search


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MMsINC code: MMs00605107

Type: Neutral
Formula: C₁₅H₁₅FN₂OS

SMILES:

S=C(Nc1ccc(F)cc1)NCC(O)c1ccccc1

InChI:

InChI=1/C15H15FN2OS/c16-12-6-8-13(9-7-12)18-15(20)17-10-14(19)11-4-2-1-3-5-11/h1-9,14,19H,10H2,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3567 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -4.50517	SlogP: 2.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0527374	Sterimol/B1: 3.17017	Sterimol/B2: 3.34598	Sterimol/B3: 4.13246
Sterimol/B4: 4.83002	Sterimol/L: 17.1628

Surface and Volume Properties
Accessible surface: 531.376	Positive charged surface: 279.138	Negative charged surface: 252.238	Volume: 269.125
Hydrophobic surface: 405.701	Hydrophilic surface: 125.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.