MMsINC Database Search


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MMsINC code: MMs01679693

Type: Neutral
Formula: C₁₇H₁₀F₃N₃S

SMILES:

s1cccc1-c1nc2n(cnc2c(c1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C17H10F3N3S/c18-17(19,20)12-9-13(14-7-4-8-24-14)22-16-15(12)21-10-23(16)11-5-2-1-3-6-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5347 kcal/mol

Physical Properties
Molecular Weight: 345.348 g/mol	logS: -6.57565	SlogP: 5.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0487898	Sterimol/B1: 3.05243	Sterimol/B2: 3.08939	Sterimol/B3: 4.46671
Sterimol/B4: 7.55807	Sterimol/L: 13.5833

Surface and Volume Properties
Accessible surface: 538.419	Positive charged surface: 219.725	Negative charged surface: 318.694	Volume: 288.5
Hydrophobic surface: 410.342	Hydrophilic surface: 128.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.