MMsINC Database Search


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MMsINC code: MMs02049926

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1ccc(cc1)-c1scc(n1)CCNC(=O)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C19H15ClFN3O2S/c20-13-6-4-12(5-7-13)19-24-16(11-27-19)8-9-22-17(25)18(26)23-15-3-1-2-14(21)10-15/h1-7,10-11H,8-9H2,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3569 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.32639	SlogP: 3.89997	Reactive groups: 0

Topological Properties
Globularity: 0.0285814	Sterimol/B1: 2.70197	Sterimol/B2: 4.55998	Sterimol/B3: 4.8639
Sterimol/B4: 6.44854	Sterimol/L: 21.3887

Surface and Volume Properties
Accessible surface: 669.036	Positive charged surface: 321.675	Negative charged surface: 347.361	Volume: 346.5
Hydrophobic surface: 558.317	Hydrophilic surface: 110.719

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.