MMsINC Database Search


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MMsINC code: MMs02747731

Type: Neutral
Formula: C₁₅H₁₂F₂S

SMILES:

S(C=C(c1ccc(F)cc1)c1ccc(F)cc1)C

InChI:

InChI=1/C15H12F2S/c1-18-10-15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3932 kcal/mol

Physical Properties
Molecular Weight: 262.323 g/mol	logS: -4.99034	SlogP: 4.53429	Reactive groups: 0

Topological Properties
Globularity: 0.199941	Sterimol/B1: 1.969	Sterimol/B2: 3.58978	Sterimol/B3: 3.61644
Sterimol/B4: 9.07496	Sterimol/L: 12.2706

Surface and Volume Properties
Accessible surface: 482.145	Positive charged surface: 237.818	Negative charged surface: 244.327	Volume: 244.875
Hydrophobic surface: 455.566	Hydrophilic surface: 26.579

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