MMsINC Database Search


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MMsINC code: MMs01908338

Type: Neutral
Formula: C₁₅H₁₁F₂N₃S

SMILES:

S(\C(=N\C#N)\Nc1cc(F)ccc1)Cc1cc(F)ccc1

InChI:

InChI=1/C15H11F2N3S/c16-12-4-1-3-11(7-12)9-21-15(19-10-18)20-14-6-2-5-13(17)8-14/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9377 kcal/mol

Physical Properties
Molecular Weight: 303.336 g/mol	logS: -5.52077	SlogP: 4.41358	Reactive groups: 0

Topological Properties
Globularity: 0.0658717	Sterimol/B1: 2.40899	Sterimol/B2: 4.19276	Sterimol/B3: 4.98456
Sterimol/B4: 6.25213	Sterimol/L: 16.3274

Surface and Volume Properties
Accessible surface: 535.989	Positive charged surface: 252.613	Negative charged surface: 283.376	Volume: 267.625
Hydrophobic surface: 412.17	Hydrophilic surface: 123.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.