MMsINC Database Search


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MMsINC code: MMs02876895

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1ccc(NC(=O)NCCC)cc1

InChI:

InChI=1/C17H18F3N3O3S/c1-2-11-21-16(24)22-13-7-9-15(10-8-13)27(25,26)23-14-5-3-12(4-6-14)17(18,19)20/h3-10,23H,2,11H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6642 kcal/mol

Physical Properties
Molecular Weight: 401.409 g/mol	logS: -4.67556	SlogP: 4.3492	Reactive groups: 0

Topological Properties
Globularity: 0.067482	Sterimol/B1: 3.66233	Sterimol/B2: 4.3427	Sterimol/B3: 4.4446
Sterimol/B4: 7.16369	Sterimol/L: 17.7133

Surface and Volume Properties
Accessible surface: 635.023	Positive charged surface: 329.577	Negative charged surface: 305.447	Volume: 332.125
Hydrophobic surface: 361.467	Hydrophilic surface: 273.556

Pharmacophoric Properties
Hydrogen bond donors: 3	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.