MMsINC Database Search


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MMsINC code: MMs01999810

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cc(F)cc3)c2N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C21H19ClFN3O3S/c22-14-1-4-16(5-2-14)30(28,29)19-12-25-18-6-3-15(23)11-17(18)20(19)26-9-7-13(8-10-26)21(24)27/h1-6,11-13H,7-10H2,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.978 kcal/mol

Physical Properties
Molecular Weight: 447.918 g/mol	logS: -5.48207	SlogP: 3.5618	Reactive groups: 0

Topological Properties
Globularity: 0.22051	Sterimol/B1: 4.20267	Sterimol/B2: 4.70765	Sterimol/B3: 4.99643
Sterimol/B4: 7.05082	Sterimol/L: 13.4316

Surface and Volume Properties
Accessible surface: 602.841	Positive charged surface: 297.649	Negative charged surface: 302.203	Volume: 372.125
Hydrophobic surface: 425.363	Hydrophilic surface: 177.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.