MMsINC Database Search


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MMsINC code: MMs00089894

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1

InChI:

InChI=1/C13H11ClN2O4S/c14-9-5-7-10(8-6-9)21(19,20)16-15-13(18)11-3-1-2-4-12(11)17/h1-8,16-17H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4706 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -3.93023	SlogP: 1.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0506271	Sterimol/B1: 2.65911	Sterimol/B2: 3.13705	Sterimol/B3: 4.03953
Sterimol/B4: 7.0557	Sterimol/L: 14.6368

Surface and Volume Properties
Accessible surface: 514.693	Positive charged surface: 220.515	Negative charged surface: 294.178	Volume: 264.25
Hydrophobic surface: 350.282	Hydrophilic surface: 164.411

Pharmacophoric Properties
Hydrogen bond donors: 3	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.