MMsINC Database Search


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MMsINC code: MMs01379053

Type: Neutral
Formula: C₁₅H₁₁F₂N₃S₂

SMILES:

S(C(F)F)c1ccc(NC(=S)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C15H11F2N3S2/c16-14(17)22-13-6-4-11(5-7-13)19-15(21)20-12-3-1-2-10(8-12)9-18/h1-8,14H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.521 kcal/mol

Physical Properties
Molecular Weight: 335.402 g/mol	logS: -5.92489	SlogP: 5.10178	Reactive groups: 0

Topological Properties
Globularity: 0.0280276	Sterimol/B1: 2.61684	Sterimol/B2: 3.0723	Sterimol/B3: 3.54574
Sterimol/B4: 6.68019	Sterimol/L: 17.0717

Surface and Volume Properties
Accessible surface: 542.959	Positive charged surface: 246.463	Negative charged surface: 296.496	Volume: 283.625
Hydrophobic surface: 273.218	Hydrophilic surface: 269.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.