MMsINC Database Search


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MMsINC code: MMs01360476

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)N

InChI:

InChI=1/C16H17ClN2O3S/c1-12-6-8-14(9-7-12)23(21,22)19(11-16(18)20)10-13-4-2-3-5-15(13)17/h2-9H,10-11H2,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6081 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -4.55311	SlogP: 2.59102	Reactive groups: 0

Topological Properties
Globularity: 0.0857261	Sterimol/B1: 2.53483	Sterimol/B2: 4.60611	Sterimol/B3: 5.09905
Sterimol/B4: 5.68948	Sterimol/L: 16.267

Surface and Volume Properties
Accessible surface: 542.758	Positive charged surface: 298.609	Negative charged surface: 244.149	Volume: 309
Hydrophobic surface: 413.309	Hydrophilic surface: 129.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.