MMsINC Database Search


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MMsINC code: MMs00772705

Type: Neutral
Formula: C₁₆H₁₇FN₂S

SMILES:

S=C(NCc1ccc(F)cc1)NCCc1ccccc1

InChI:

InChI=1/C16H17FN2S/c17-15-8-6-14(7-9-15)12-19-16(20)18-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6839 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -4.71322	SlogP: 3.29887	Reactive groups: 1

Topological Properties
Globularity: 0.0375222	Sterimol/B1: 3.37448	Sterimol/B2: 3.6188	Sterimol/B3: 3.62041
Sterimol/B4: 4.40284	Sterimol/L: 18.7219

Surface and Volume Properties
Accessible surface: 553.203	Positive charged surface: 303.518	Negative charged surface: 249.685	Volume: 282.5
Hydrophobic surface: 453.932	Hydrophilic surface: 99.271

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.