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MMsINC code: MMs02717385

Type: Neutral
Formula: C₂₁H₃₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)C2CCCCC2)cc1

InChI:

InChI=1/C21H31ClN2O3S/c22-17-12-14-20(15-13-17)28(26,27)24(19-10-6-3-7-11-19)16-21(25)23-18-8-4-1-2-5-9-18/h12-15,18-19H,1-11,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8485 kcal/mol

Physical Properties
Molecular Weight: 427.009 g/mol	logS: -5.6628	SlogP: 4.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0742568	Sterimol/B1: 3.45259	Sterimol/B2: 4.42531	Sterimol/B3: 4.7594
Sterimol/B4: 7.53239	Sterimol/L: 18.3407

Surface and Volume Properties
Accessible surface: 669.327	Positive charged surface: 415.31	Negative charged surface: 254.017	Volume: 397.75
Hydrophobic surface: 590.839	Hydrophilic surface: 78.488

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.