MMsINC Database Search


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MMsINC code: MMs00177749

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCCC1

InChI:

InChI=1/C18H25ClN2O4S/c19-16-12-15(26(23,24)20-14-6-2-1-3-7-14)8-9-17(16)25-13-18(22)21-10-4-5-11-21/h8-9,12,14,20H,1-7,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6521 kcal/mol

Physical Properties
Molecular Weight: 400.927 g/mol	logS: -4.09763	SlogP: 2.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0591394	Sterimol/B1: 3.48075	Sterimol/B2: 3.57664	Sterimol/B3: 5.60976
Sterimol/B4: 6.36555	Sterimol/L: 19.0705

Surface and Volume Properties
Accessible surface: 654.618	Positive charged surface: 418.779	Negative charged surface: 235.839	Volume: 357.875
Hydrophobic surface: 540.065	Hydrophilic surface: 114.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.