MMsINC Database Search


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MMsINC code: MMs00576101

Type: Neutral
Formula: C₁₃H₂₀ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)NCCCOC)c(OCC)cc1C

InChI:

InChI=1/C13H20ClNO4S/c1-4-19-12-8-10(2)11(14)9-13(12)20(16,17)15-6-5-7-18-3/h8-9,15H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2934 kcal/mol

Physical Properties
Molecular Weight: 321.825 g/mol	logS: -2.83962	SlogP: 2.36192	Reactive groups: 0

Topological Properties
Globularity: 0.116196	Sterimol/B1: 2.55965	Sterimol/B2: 2.75142	Sterimol/B3: 5.34094
Sterimol/B4: 7.79468	Sterimol/L: 15.7181

Surface and Volume Properties
Accessible surface: 537.325	Positive charged surface: 329.457	Negative charged surface: 207.867	Volume: 288
Hydrophobic surface: 423.026	Hydrophilic surface: 114.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.