MMsINC Database Search


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MMsINC code: MMs02717955

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)C)C1CCCCC1

InChI:

InChI=1/C16H23ClN2O3S/c1-23(21,22)19(14-8-3-2-4-9-14)12-16(20)18-11-13-7-5-6-10-15(13)17/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2298 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.62048	SlogP: 2.8169	Reactive groups: 0

Topological Properties
Globularity: 0.0934337	Sterimol/B1: 2.40452	Sterimol/B2: 2.67362	Sterimol/B3: 4.31592
Sterimol/B4: 8.60458	Sterimol/L: 15.3737

Surface and Volume Properties
Accessible surface: 586.829	Positive charged surface: 340.128	Negative charged surface: 246.701	Volume: 323.75
Hydrophobic surface: 495.413	Hydrophilic surface: 91.416

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.