MMsINC Database Search


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MMsINC code: MMs02915008

Type: Neutral
Formula: C₁₆H₁₇FN₂S

SMILES:

S=C(NC(C)c1ccccc1)NCc1ccc(F)cc1

InChI:

InChI=1/C16H17FN2S/c1-12(14-5-3-2-4-6-14)19-16(20)18-11-13-7-9-15(17)10-8-13/h2-10,12H,11H2,1H3,(H2,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3076 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -4.97896	SlogP: 3.9129	Reactive groups: 1

Topological Properties
Globularity: 0.0771743	Sterimol/B1: 2.61927	Sterimol/B2: 2.72837	Sterimol/B3: 4.57589
Sterimol/B4: 6.36054	Sterimol/L: 16.2502

Surface and Volume Properties
Accessible surface: 543.827	Positive charged surface: 288.647	Negative charged surface: 255.179	Volume: 280.625
Hydrophobic surface: 438.759	Hydrophilic surface: 105.068

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