MMsINC Database Search


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MMsINC code: MMs00185745

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18ClN3O5S/c19-16-8-7-13(11-17(16)28(26,27)21-9-2-1-3-10-21)18(23)20-14-5-4-6-15(12-14)22(24)25/h4-8,11-12H,1-3,9-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5642 kcal/mol

Physical Properties
Molecular Weight: 423.877 g/mol	logS: -5.5471	SlogP: 3.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0566303	Sterimol/B1: 2.75808	Sterimol/B2: 3.09688	Sterimol/B3: 5.68156
Sterimol/B4: 6.71109	Sterimol/L: 19.4257

Surface and Volume Properties
Accessible surface: 627.482	Positive charged surface: 310.071	Negative charged surface: 317.412	Volume: 349.625
Hydrophobic surface: 456.563	Hydrophilic surface: 170.919

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.