MMsINC Database Search


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MMsINC code: MMs02148943

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(-n2nc(cc2)C(F)(F)F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14F3N3O2S/c1-12-2-8-15(9-3-12)26(24,25)22-13-4-6-14(7-5-13)23-11-10-16(21-23)17(18,19)20/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8358 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -4.88402	SlogP: 4.31182	Reactive groups: 0

Topological Properties
Globularity: 0.0846697	Sterimol/B1: 2.03974	Sterimol/B2: 3.11524	Sterimol/B3: 3.98054
Sterimol/B4: 8.39055	Sterimol/L: 15.3359

Surface and Volume Properties
Accessible surface: 588.017	Positive charged surface: 247.023	Negative charged surface: 340.994	Volume: 313.125
Hydrophobic surface: 364.163	Hydrophilic surface: 223.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.