MMsINC Database Search


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MMsINC code: MMs01129304

Type: Neutral
Formula: C₁₈H₁₅ClFN₃S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1CC=C)-c1ccc(F)cc1

InChI:

InChI=1/C18H15ClFN3S/c1-2-11-23-17(14-5-9-16(20)10-6-14)21-22-18(23)24-12-13-3-7-15(19)8-4-13/h2-10H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6506 kcal/mol

Physical Properties
Molecular Weight: 359.856 g/mol	logS: -7.47959	SlogP: 5.7487	Reactive groups: 0

Topological Properties
Globularity: 0.041446	Sterimol/B1: 2.25549	Sterimol/B2: 3.4651	Sterimol/B3: 3.63868
Sterimol/B4: 7.80195	Sterimol/L: 19.6484

Surface and Volume Properties
Accessible surface: 600.759	Positive charged surface: 279.071	Negative charged surface: 321.688	Volume: 324.625
Hydrophobic surface: 486.629	Hydrophilic surface: 114.13

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.