MMsINC Database Search


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MMsINC code: MMs03037751

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₄S

SMILES:

Clc1[nH]c2c(cc(S(=O)(=O)N3CCOCC3)cc2)c1C=O

InChI:

InChI=1/C13H13ClN2O4S/c14-13-11(8-17)10-7-9(1-2-12(10)15-13)21(18,19)16-3-5-20-6-4-16/h1-2,7-8,15H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.338 kcal/mol

Physical Properties
Molecular Weight: 328.776 g/mol	logS: -2.93148	SlogP: 1.6547	Reactive groups: 1

Topological Properties
Globularity: 0.070804	Sterimol/B1: 2.7719	Sterimol/B2: 3.53618	Sterimol/B3: 3.64297
Sterimol/B4: 6.61097	Sterimol/L: 14.773

Surface and Volume Properties
Accessible surface: 504.033	Positive charged surface: 278.831	Negative charged surface: 219.39	Volume: 266.25
Hydrophobic surface: 358.053	Hydrophilic surface: 145.98

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.