MMsINC Database Search


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MMsINC code: MMs02609872

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ccncc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c1-11-22-10-15(16(23-11)12-5-7-21-8-6-12)26(24,25)14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4502 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -4.43817	SlogP: 4.01012	Reactive groups: 0

Topological Properties
Globularity: 0.159566	Sterimol/B1: 2.21652	Sterimol/B2: 4.16476	Sterimol/B3: 4.19199
Sterimol/B4: 9.29661	Sterimol/L: 14.237

Surface and Volume Properties
Accessible surface: 559.629	Positive charged surface: 286.36	Negative charged surface: 271.23	Volume: 304.875
Hydrophobic surface: 370.524	Hydrophilic surface: 189.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.