MMsINC Database Search


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MMsINC code: MMs01207546

Type: Neutral
Formula: C₂₀H₁₄ClNO₄S

SMILES:

Clc1cc2nc(oc2cc1)-c1ccccc1OS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H14ClNO4S/c1-13-6-9-15(10-7-13)27(23,24)26-18-5-3-2-4-16(18)20-22-17-12-14(21)8-11-19(17)25-20/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.776 kcal/mol

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -8.00609	SlogP: 5.22432	Reactive groups: 0

Topological Properties
Globularity: 0.213932	Sterimol/B1: 2.26848	Sterimol/B2: 4.79635	Sterimol/B3: 5.2003
Sterimol/B4: 6.09426	Sterimol/L: 14.7562

Surface and Volume Properties
Accessible surface: 526.807	Positive charged surface: 242.102	Negative charged surface: 284.705	Volume: 331.5
Hydrophobic surface: 438.132	Hydrophilic surface: 88.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.