MMsINC Database Search


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MMsINC code: MMs02783863

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H19ClN2O3S/c1-13-3-9-16(10-4-13)24(22,23)20(2)12-17(21)19-11-14-5-7-15(18)8-6-14/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7185 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.44712	SlogP: 2.85172	Reactive groups: 0

Topological Properties
Globularity: 0.0908887	Sterimol/B1: 2.08489	Sterimol/B2: 2.84476	Sterimol/B3: 5.06822
Sterimol/B4: 9.49786	Sterimol/L: 16.6605

Surface and Volume Properties
Accessible surface: 606.982	Positive charged surface: 335.893	Negative charged surface: 271.089	Volume: 329
Hydrophobic surface: 509.968	Hydrophilic surface: 97.014

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.