MMsINC Database Search


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MMsINC code: MMs02985750

Type: Neutral
Formula: C₁₈H₂₀F₃N₃OS

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)N(C(C)c1ncccc1)CCOC

InChI:

InChI=1/C18H20F3N3OS/c1-13(16-8-3-4-9-22-16)24(10-11-25-2)17(26)23-15-7-5-6-14(12-15)18(19,20)21/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.122 kcal/mol

Physical Properties
Molecular Weight: 383.438 g/mol	logS: -4.96486	SlogP: 4.9138	Reactive groups: 0

Topological Properties
Globularity: 0.215588	Sterimol/B1: 2.34589	Sterimol/B2: 6.26646	Sterimol/B3: 6.45444
Sterimol/B4: 6.53306	Sterimol/L: 14.013

Surface and Volume Properties
Accessible surface: 601.92	Positive charged surface: 361.918	Negative charged surface: 240.003	Volume: 340.25
Hydrophobic surface: 465.767	Hydrophilic surface: 136.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.