MMsINC Database Search


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MMsINC code: MMs02058340

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NC)c2occc2)cc1

InChI:

InChI=1/C15H15ClN2O5S/c1-17-14(19)15(20)18-9-13(12-3-2-8-23-12)24(21,22)11-6-4-10(16)5-7-11/h2-8,13H,9H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3855 kcal/mol

Physical Properties
Molecular Weight: 370.813 g/mol	logS: -4.12447	SlogP: 1.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0580303	Sterimol/B1: 3.83782	Sterimol/B2: 3.91056	Sterimol/B3: 4.18389
Sterimol/B4: 6.28081	Sterimol/L: 17.6822

Surface and Volume Properties
Accessible surface: 584.793	Positive charged surface: 309.801	Negative charged surface: 274.992	Volume: 310.375
Hydrophobic surface: 434.739	Hydrophilic surface: 150.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.