MMsINC Database Search


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MMsINC code: MMs00406044

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C16H17Cl2N3O3S/c1-25(23,24)21(10-12-5-6-14(17)15(18)8-12)11-16(22)20-9-13-4-2-3-7-19-13/h2-8H,9-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3178 kcal/mol

Physical Properties
Molecular Weight: 402.302 g/mol	logS: -3.54631	SlogP: 2.9992	Reactive groups: 0

Topological Properties
Globularity: 0.049997	Sterimol/B1: 2.45457	Sterimol/B2: 3.31564	Sterimol/B3: 4.04713
Sterimol/B4: 9.41189	Sterimol/L: 18.1157

Surface and Volume Properties
Accessible surface: 625.773	Positive charged surface: 314.478	Negative charged surface: 311.295	Volume: 339.375
Hydrophobic surface: 513.303	Hydrophilic surface: 112.47

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.