MMsINC Database Search


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MMsINC code: MMs03192030

Type: Neutral
Formula: C₁₇H₁₇F₃N₄S

SMILES:

S=C(Nc1ccccc1C(F)(F)F)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17F3N4S/c18-17(19,20)13-5-1-2-6-14(13)22-16(25)24-11-9-23(10-12-24)15-7-3-4-8-21-15/h1-8H,9-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.192 kcal/mol

Physical Properties
Molecular Weight: 366.411 g/mol	logS: -4.75604	SlogP: 3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0571317	Sterimol/B1: 2.21005	Sterimol/B2: 3.4292	Sterimol/B3: 5.13332
Sterimol/B4: 5.31072	Sterimol/L: 17.4012

Surface and Volume Properties
Accessible surface: 569.164	Positive charged surface: 317.648	Negative charged surface: 251.516	Volume: 313.625
Hydrophobic surface: 412.532	Hydrophilic surface: 156.632

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.