MMsINC Database Search


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MMsINC code: MMs03643711

Type: Neutral
Formula: C₁₇H₁₄F₃N₃S

SMILES:

s1c2c(nc(cc2C(F)(F)F)-c2ccccc2)nc1N1CCCC1

InChI:

InChI=1/C17H14F3N3S/c18-17(19,20)12-10-13(11-6-2-1-3-7-11)21-15-14(12)24-16(22-15)23-8-4-5-9-23/h1-3,6-7,10H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.762 kcal/mol

Physical Properties
Molecular Weight: 349.38 g/mol	logS: -7.05473	SlogP: 5.2888	Reactive groups: 0

Topological Properties
Globularity: 0.0251788	Sterimol/B1: 2.90496	Sterimol/B2: 3.23407	Sterimol/B3: 3.46089
Sterimol/B4: 7.80999	Sterimol/L: 16.1364

Surface and Volume Properties
Accessible surface: 557.929	Positive charged surface: 286.679	Negative charged surface: 265.715	Volume: 296.625
Hydrophobic surface: 400.212	Hydrophilic surface: 157.717

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.