MMsINC Database Search


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MMsINC code: MMs00783261

Type: Neutral
Formula: C₁₈H₁₅ClFN₃O₃S

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1sc(C)c(C)c1C(=O)N

InChI:

InChI=1/C18H15ClFN3O3S/c1-7-9(3)27-18(12(7)16(21)24)22-17(25)13-8(2)26-23-15(13)14-10(19)5-4-6-11(14)20/h4-6H,1-3H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6524 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.43005	SlogP: 4.47206	Reactive groups: 0

Topological Properties
Globularity: 0.221756	Sterimol/B1: 4.17337	Sterimol/B2: 5.17596	Sterimol/B3: 5.41507
Sterimol/B4: 7.21269	Sterimol/L: 13.8488

Surface and Volume Properties
Accessible surface: 629.815	Positive charged surface: 296.071	Negative charged surface: 333.744	Volume: 341
Hydrophobic surface: 496.251	Hydrophilic surface: 133.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.