MMsINC Database Search


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MMsINC code: MMs01207895

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(ccc1OS(=O)(=O)CC)C

InChI:

InChI=1/C16H14ClNO4S/c1-3-23(19,20)22-14-6-4-10(2)8-12(14)16-18-13-9-11(17)5-7-15(13)21-16/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1222 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -6.50944	SlogP: 4.18512	Reactive groups: 1

Topological Properties
Globularity: 0.0458173	Sterimol/B1: 2.38187	Sterimol/B2: 2.48175	Sterimol/B3: 3.90559
Sterimol/B4: 9.89048	Sterimol/L: 14.9306

Surface and Volume Properties
Accessible surface: 554.745	Positive charged surface: 273.521	Negative charged surface: 281.224	Volume: 297.75
Hydrophobic surface: 446.999	Hydrophilic surface: 107.746

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.