MMsINC Database Search


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MMsINC code: MMs01115740

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(=O)NNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13ClN2O4S/c1-21-12-6-8-13(9-7-12)22(19,20)17-16-14(18)10-2-4-11(15)5-3-10/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8662 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -4.34256	SlogP: 1.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0447462	Sterimol/B1: 2.87267	Sterimol/B2: 3.21595	Sterimol/B3: 3.77079
Sterimol/B4: 8.5508	Sterimol/L: 14.7611

Surface and Volume Properties
Accessible surface: 551.45	Positive charged surface: 262.357	Negative charged surface: 289.093	Volume: 281.75
Hydrophobic surface: 411.946	Hydrophilic surface: 139.504

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.