MMsINC Database Search


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MMsINC code: MMs02166652

Type: Neutral
Formula: C₂₁H₂₀F₃N₃OS

SMILES:

s1c2c(cccc2)c(C)c1C(=O)CN1CCN(CC1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C21H20F3N3OS/c1-14-16-4-2-3-5-18(16)29-20(14)17(28)13-26-8-10-27(11-9-26)19-7-6-15(12-25-19)21(22,23)24/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.294 kcal/mol

Physical Properties
Molecular Weight: 419.471 g/mol	logS: -5.38176	SlogP: 4.93992	Reactive groups: 0

Topological Properties
Globularity: 0.0264659	Sterimol/B1: 2.21254	Sterimol/B2: 2.57161	Sterimol/B3: 4.19815
Sterimol/B4: 6.4115	Sterimol/L: 21.2131

Surface and Volume Properties
Accessible surface: 650.515	Positive charged surface: 363.73	Negative charged surface: 281.49	Volume: 364.5
Hydrophobic surface: 506.665	Hydrophilic surface: 143.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.