MMsINC Database Search


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MMsINC code: MMs01379101

Type: Neutral
Formula: C₁₈H₁₉F₃N₂OS

SMILES:

S(C)c1ccc(cc1)CN(CC(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C18H19F3N2OS/c1-23(11-13-6-8-16(25-2)9-7-13)12-17(24)22-15-5-3-4-14(10-15)18(19,20)21/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.234 kcal/mol

Physical Properties
Molecular Weight: 368.423 g/mol	logS: -5.33071	SlogP: 5.0757	Reactive groups: 0

Topological Properties
Globularity: 0.0454576	Sterimol/B1: 2.49994	Sterimol/B2: 3.11121	Sterimol/B3: 4.66949
Sterimol/B4: 5.93121	Sterimol/L: 19.7546

Surface and Volume Properties
Accessible surface: 613.223	Positive charged surface: 320.106	Negative charged surface: 293.117	Volume: 328.75
Hydrophobic surface: 425.039	Hydrophilic surface: 188.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01379102
ENAMINE-ZINC03334810