MMsINC Database Search


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MMsINC code: MMs02980900

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCCC(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C17H19ClN2O3S/c1-20(13-14-5-3-2-4-6-14)17(21)11-12-19-24(22,23)16-9-7-15(18)8-10-16/h2-10,19H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4477 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -3.67355	SlogP: 2.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0841958	Sterimol/B1: 2.48138	Sterimol/B2: 3.00243	Sterimol/B3: 4.29101
Sterimol/B4: 8.5761	Sterimol/L: 15.3734

Surface and Volume Properties
Accessible surface: 617.034	Positive charged surface: 328.9	Negative charged surface: 288.134	Volume: 328
Hydrophobic surface: 504.063	Hydrophilic surface: 112.971

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.