MMsINC Database Search


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MMsINC code: MMs03224103

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₃S

SMILES:

Clc1cc(cnc1C(S(=O)(=O)c1ccccc1)\C=N\OC)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O3S/c1-24-21-9-13(25(22,23)11-5-3-2-4-6-11)14-12(16)7-10(8-20-14)15(17,18)19/h2-9,13H,1H3/b21-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5014 kcal/mol

Physical Properties
Molecular Weight: 392.785 g/mol	logS: -4.23919	SlogP: 4.308	Reactive groups: 0

Topological Properties
Globularity: 0.0804177	Sterimol/B1: 2.35496	Sterimol/B2: 3.99404	Sterimol/B3: 4.15716
Sterimol/B4: 7.74437	Sterimol/L: 15.5619

Surface and Volume Properties
Accessible surface: 551.382	Positive charged surface: 240.138	Negative charged surface: 311.244	Volume: 301.75
Hydrophobic surface: 368.826	Hydrophilic surface: 182.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.