MMsINC Database Search


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MMsINC code: MMs01695585

Type: Neutral
Formula: C₁₈H₂₁ClN₃O₄S+

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[n+]1ccccc1C

InChI:

InChI=1/C18H20ClN3O4S/c1-14-4-2-3-7-21(14)13-18(23)20-17-12-15(5-6-16(17)19)27(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.273 kcal/mol

Physical Properties
Molecular Weight: 410.902 g/mol	logS: -3.24551	SlogP: 1.86192	Reactive groups: 0

Topological Properties
Globularity: 0.0813153	Sterimol/B1: 2.93396	Sterimol/B2: 4.96933	Sterimol/B3: 5.93526
Sterimol/B4: 6.21338	Sterimol/L: 15.6588

Surface and Volume Properties
Accessible surface: 640.153	Positive charged surface: 395.71	Negative charged surface: 244.443	Volume: 356
Hydrophobic surface: 529.335	Hydrophilic surface: 110.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.