MMsINC Database Search


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MMsINC code: MMs00176005

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H16ClN3O4S/c17-14-4-3-12(16(21)19-13-2-1-5-18-11-13)10-15(14)25(22,23)20-6-8-24-9-7-20/h1-5,10-11H,6-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0858 kcal/mol

Physical Properties
Molecular Weight: 381.84 g/mol	logS: -3.03606	SlogP: 2.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0478341	Sterimol/B1: 2.84389	Sterimol/B2: 3.55462	Sterimol/B3: 4.17066
Sterimol/B4: 6.59637	Sterimol/L: 18.0214

Surface and Volume Properties
Accessible surface: 575.092	Positive charged surface: 363.137	Negative charged surface: 211.955	Volume: 317.125
Hydrophobic surface: 455.595	Hydrophilic surface: 119.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.