MMsINC Database Search


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MMsINC code: MMs00894286

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)N2CCOCC2)cc1

InChI:

InChI=1/C18H25ClN2O4S/c19-16-5-7-17(8-6-16)26(23,24)20-13-14-1-3-15(4-2-14)18(22)21-9-11-25-12-10-21/h5-8,14-15,20H,1-4,9-13H2/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1623 kcal/mol

Physical Properties
Molecular Weight: 400.927 g/mol	logS: -3.10394	SlogP: 2.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0822601	Sterimol/B1: 3.75292	Sterimol/B2: 3.79655	Sterimol/B3: 5.22319
Sterimol/B4: 5.829	Sterimol/L: 17.9248

Surface and Volume Properties
Accessible surface: 637.487	Positive charged surface: 392.447	Negative charged surface: 245.041	Volume: 355.875
Hydrophobic surface: 521.148	Hydrophilic surface: 116.339

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.