MMsINC Database Search


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MMsINC code: MMs02612370

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H18F3N3O3S/c21-20(22,23)16-2-1-3-17(13-16)30(28,29)26-10-8-25(9-11-26)19(27)15-5-4-14-6-7-24-18(14)12-15/h1-7,12-13,24H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.641 kcal/mol

Physical Properties
Molecular Weight: 437.442 g/mol	logS: -4.62821	SlogP: 3.6449	Reactive groups: 0

Topological Properties
Globularity: 0.0912446	Sterimol/B1: 3.52242	Sterimol/B2: 4.70781	Sterimol/B3: 5.22625
Sterimol/B4: 5.73688	Sterimol/L: 16.6818

Surface and Volume Properties
Accessible surface: 642.662	Positive charged surface: 308.628	Negative charged surface: 327.814	Volume: 360.375
Hydrophobic surface: 402.576	Hydrophilic surface: 240.086

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.