MMsINC Database Search


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MMsINC code: MMs00172596

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ncccc1

InChI:

InChI=1/C16H18ClN3O3S/c1-3-20(4-2)24(22,23)14-11-12(8-9-13(14)17)16(21)19-15-7-5-6-10-18-15/h5-11H,3-4H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3144 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -3.71026	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.045363	Sterimol/B1: 2.42444	Sterimol/B2: 3.58896	Sterimol/B3: 5.50146
Sterimol/B4: 6.44583	Sterimol/L: 16.8379

Surface and Volume Properties
Accessible surface: 575.428	Positive charged surface: 330.507	Negative charged surface: 244.922	Volume: 319.75
Hydrophobic surface: 428.977	Hydrophilic surface: 146.451

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.