MMsINC Database Search


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MMsINC code: MMs00521174

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2cc1

InChI:

InChI=1/C19H17ClFN3O2S/c20-14-1-6-17-18(13-14)22-8-7-19(17)23-9-11-24(12-10-23)27(25,26)16-4-2-15(21)3-5-16/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.803 kcal/mol

Physical Properties
Molecular Weight: 405.881 g/mol	logS: -4.78684	SlogP: 3.5382	Reactive groups: 0

Topological Properties
Globularity: 0.0993219	Sterimol/B1: 2.42996	Sterimol/B2: 4.03082	Sterimol/B3: 4.85922
Sterimol/B4: 5.87273	Sterimol/L: 16.9061

Surface and Volume Properties
Accessible surface: 596.18	Positive charged surface: 311.738	Negative charged surface: 280.952	Volume: 346.125
Hydrophobic surface: 506.83	Hydrophilic surface: 89.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.