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MMsINC code: MMs01236775

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1Oc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1

InChI:

InChI=1/C18H21ClN2O4S/c19-17-3-1-2-4-18(17)25-15-5-7-16(8-6-15)26(22,23)20-9-10-21-11-13-24-14-12-21/h1-8,20H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8959 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -3.92923	SlogP: 2.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0596104	Sterimol/B1: 2.86889	Sterimol/B2: 5.08939	Sterimol/B3: 5.27679
Sterimol/B4: 5.59226	Sterimol/L: 18.8283

Surface and Volume Properties
Accessible surface: 649.949	Positive charged surface: 394.982	Negative charged surface: 254.967	Volume: 349
Hydrophobic surface: 551.244	Hydrophilic surface: 98.705

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

MMs01236776
ENAMINE-ZINC00953581