MMsINC Database Search


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MMsINC code: MMs00215158

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H16ClN3O3S/c18-14-3-6-17-19-16(12-20(17)11-14)13-1-4-15(5-2-13)25(22,23)21-7-9-24-10-8-21/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1198 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -4.04677	SlogP: 2.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0422572	Sterimol/B1: 2.84847	Sterimol/B2: 3.21882	Sterimol/B3: 4.19293
Sterimol/B4: 5.04069	Sterimol/L: 18.5288

Surface and Volume Properties
Accessible surface: 588.618	Positive charged surface: 320.498	Negative charged surface: 268.12	Volume: 321.75
Hydrophobic surface: 493.287	Hydrophilic surface: 95.331

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.