MMsINC Database Search


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MMsINC code: MMs02017586

Type: Neutral
Formula: C₁₈H₁₆F₂N₂OS

SMILES:

S(Cc1cc(F)ccc1)C1=NCCN1C(=O)Cc1ccc(F)cc1

InChI:

InChI=1/C18H16F2N2OS/c19-15-6-4-13(5-7-15)11-17(23)22-9-8-21-18(22)24-12-14-2-1-3-16(20)10-14/h1-7,10H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7302 kcal/mol

Physical Properties
Molecular Weight: 346.401 g/mol	logS: -5.52311	SlogP: 3.90527	Reactive groups: 0

Topological Properties
Globularity: 0.112783	Sterimol/B1: 2.42285	Sterimol/B2: 2.98365	Sterimol/B3: 5.05861
Sterimol/B4: 8.3977	Sterimol/L: 14.9488

Surface and Volume Properties
Accessible surface: 591.746	Positive charged surface: 343.545	Negative charged surface: 248.201	Volume: 308.875
Hydrophobic surface: 529.428	Hydrophilic surface: 62.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.