MMsINC Database Search


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MMsINC code: MMs00888070

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₃S

SMILES:

S(CC(=O)NCCc1ccc(OC)cc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C20H18F3N3O3S/c1-28-14-6-4-13(5-7-14)8-9-24-18(27)12-30-19-25-15(16-3-2-10-29-16)11-17(26-19)20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.496 kcal/mol

Physical Properties
Molecular Weight: 437.442 g/mol	logS: -7.1353	SlogP: 4.52647	Reactive groups: 0

Topological Properties
Globularity: 0.0203836	Sterimol/B1: 2.61413	Sterimol/B2: 3.85676	Sterimol/B3: 4.75464
Sterimol/B4: 6.56058	Sterimol/L: 24.177

Surface and Volume Properties
Accessible surface: 722.22	Positive charged surface: 384.735	Negative charged surface: 337.486	Volume: 372.375
Hydrophobic surface: 484.606	Hydrophilic surface: 237.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.