MMsINC Database Search


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MMsINC code: MMs03419890

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1\C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C20H16ClN3O3S/c21-18-6-2-1-5-15(18)8-13-20(25)23-16-9-11-17(12-10-16)28(26,27)24-19-7-3-4-14-22-19/h1-14H,(H,22,24)(H,23,25)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8236 kcal/mol

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

Topological Properties
Globularity: 0.129695	Sterimol/B1: 2.75313	Sterimol/B2: 4.94225	Sterimol/B3: 5.3733
Sterimol/B4: 6.5555	Sterimol/L: 15.7918

Surface and Volume Properties
Accessible surface: 652.133	Positive charged surface: 330.802	Negative charged surface: 321.331	Volume: 358.5
Hydrophobic surface: 534.463	Hydrophilic surface: 117.67

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.