MMsINC Database Search


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MMsINC code: MMs00212754

Type: Neutral
Formula: C₁₈H₁₃ClF₃N₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CSc1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C18H13ClF3N3O2S/c19-12-5-3-11(4-6-12)9-23-16(26)10-28-17-24-13(14-2-1-7-27-14)8-15(25-17)18(20,21)22/h1-8H,9-10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6608 kcal/mol

Physical Properties
Molecular Weight: 427.834 g/mol	logS: -7.75774	SlogP: 5.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0261009	Sterimol/B1: 2.74738	Sterimol/B2: 3.61771	Sterimol/B3: 3.61955
Sterimol/B4: 7.11247	Sterimol/L: 21.6334

Surface and Volume Properties
Accessible surface: 668.63	Positive charged surface: 273.983	Negative charged surface: 394.647	Volume: 346
Hydrophobic surface: 441.511	Hydrophilic surface: 227.119

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.