MMsINC Database Search


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MMsINC code: MMs00117894

Type: Neutral
Formula: C₂₀H₁₇FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17FN2S/c21-17-11-13-18(14-12-17)22-20(24)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.856 kcal/mol

Physical Properties
Molecular Weight: 336.434 g/mol	logS: -6.47561	SlogP: 4.9972	Reactive groups: 0

Topological Properties
Globularity: 0.115535	Sterimol/B1: 2.11921	Sterimol/B2: 3.86578	Sterimol/B3: 4.1993
Sterimol/B4: 8.99834	Sterimol/L: 15.8751

Surface and Volume Properties
Accessible surface: 586.304	Positive charged surface: 300.805	Negative charged surface: 285.499	Volume: 326
Hydrophobic surface: 519.756	Hydrophilic surface: 66.548

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