MMsINC Database Search


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MMsINC code: MMs00849863

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncccc2)cc1OCC

InChI:

InChI=1/C13H13ClN2O3S/c1-2-19-12-9-10(6-7-11(12)14)20(17,18)16-13-5-3-4-8-15-13/h3-9H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4238 kcal/mol

Physical Properties
Molecular Weight: 312.777 g/mol	logS: -3.21172	SlogP: 2.9345	Reactive groups: 0

Topological Properties
Globularity: 0.12521	Sterimol/B1: 2.70377	Sterimol/B2: 3.33057	Sterimol/B3: 5.58022
Sterimol/B4: 6.33207	Sterimol/L: 14.2731

Surface and Volume Properties
Accessible surface: 513.187	Positive charged surface: 270.926	Negative charged surface: 242.261	Volume: 265.75
Hydrophobic surface: 398.116	Hydrophilic surface: 115.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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.