MMsINC Database Search


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MMsINC code: MMs02147817

Type: Neutral
Formula: C₁₈H₂₀F₃N₅S

SMILES:

S=C(Nc1ccc(cc1C)C)N1CCN(CC1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C18H20F3N5S/c1-12-3-4-14(13(2)11-12)23-17(27)26-9-7-25(8-10-26)16-22-6-5-15(24-16)18(19,20)21/h3-6,11H,7-10H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.676 kcal/mol

Physical Properties
Molecular Weight: 395.453 g/mol	logS: -5.99483	SlogP: 3.94274	Reactive groups: 0

Topological Properties
Globularity: 0.0450478	Sterimol/B1: 2.55695	Sterimol/B2: 3.96518	Sterimol/B3: 5.08395
Sterimol/B4: 5.10556	Sterimol/L: 19.1339

Surface and Volume Properties
Accessible surface: 635.962	Positive charged surface: 371.904	Negative charged surface: 264.058	Volume: 345.5
Hydrophobic surface: 444.184	Hydrophilic surface: 191.778

Pharmacophoric Properties
Hydrogen bond donors: 1	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.