MMsINC Database Search


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MMsINC code: MMs02975109

Type: Neutral
Formula: C₁₄H₁₃ClO₄S

SMILES:

Clc1ccc(OS(=O)(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C14H13ClO4S/c1-2-18-12-7-9-14(10-8-12)20(16,17)19-13-5-3-11(15)4-6-13/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8946 kcal/mol

Physical Properties
Molecular Weight: 312.773 g/mol	logS: -4.59409	SlogP: 3.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0607809	Sterimol/B1: 3.14905	Sterimol/B2: 3.51936	Sterimol/B3: 4.83224
Sterimol/B4: 6.69467	Sterimol/L: 14.3936

Surface and Volume Properties
Accessible surface: 507.893	Positive charged surface: 243.917	Negative charged surface: 263.976	Volume: 263.625
Hydrophobic surface: 407.217	Hydrophilic surface: 100.676

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.