MMsINC Database Search


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MMsINC code: MMs03421095

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃S

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C20H16ClN3O3S/c21-16-5-3-4-15(14-16)7-12-20(25)23-17-8-10-18(11-9-17)28(26,27)24-19-6-1-2-13-22-19/h1-14H,(H,22,24)(H,23,25)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.79 kcal/mol

Physical Properties
Molecular Weight: 413.885 g/mol	logS: -5.30994	SlogP: 4.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0307267	Sterimol/B1: 2.37906	Sterimol/B2: 2.95821	Sterimol/B3: 4.90768
Sterimol/B4: 7.75499	Sterimol/L: 18.552

Surface and Volume Properties
Accessible surface: 659.678	Positive charged surface: 311.026	Negative charged surface: 348.653	Volume: 359.875
Hydrophobic surface: 520.829	Hydrophilic surface: 138.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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.