MMsINC Database Search


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MMsINC code: MMs02134547

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂S

SMILES:

S(Cc1ccccc1C(OC)=O)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C14H11F3N2O2S/c1-21-12(20)10-5-3-2-4-9(10)8-22-13-18-7-6-11(19-13)14(15,16)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8822 kcal/mol

Physical Properties
Molecular Weight: 328.314 g/mol	logS: -5.26998	SlogP: 4.1522	Reactive groups: 0

Topological Properties
Globularity: 0.0804477	Sterimol/B1: 2.25296	Sterimol/B2: 4.16647	Sterimol/B3: 4.18437
Sterimol/B4: 8.78859	Sterimol/L: 15.2983

Surface and Volume Properties
Accessible surface: 530.039	Positive charged surface: 288.409	Negative charged surface: 241.63	Volume: 267.875
Hydrophobic surface: 347.26	Hydrophilic surface: 182.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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.