MMsINC Database Search


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MMsINC code: MMs01632246

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C20H23ClN2O3S/c21-18-7-5-6-16(14-18)15-22-20(24)17-8-10-19(11-9-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4133 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.90268	SlogP: 4.1011	Reactive groups: 0

Topological Properties
Globularity: 0.0469474	Sterimol/B1: 2.65766	Sterimol/B2: 2.79916	Sterimol/B3: 5.75203
Sterimol/B4: 6.85801	Sterimol/L: 19.4219

Surface and Volume Properties
Accessible surface: 657.331	Positive charged surface: 359.524	Negative charged surface: 297.807	Volume: 370.875
Hydrophobic surface: 562.928	Hydrophilic surface: 94.403

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.