MMsINC Database Search


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MMsINC code: MMs02980439

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅S

SMILES:

Clc1ccccc1S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCC1

InChI:

InChI=1/C18H17ClN2O5S/c19-14-6-2-3-7-16(14)27(25,26)17-9-8-13(12-15(17)21(23)24)18(22)20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.404 kcal/mol

Physical Properties
Molecular Weight: 408.862 g/mol	logS: -5.66824	SlogP: 3.7071	Reactive groups: 0

Topological Properties
Globularity: 0.10374	Sterimol/B1: 2.74645	Sterimol/B2: 4.21099	Sterimol/B3: 5.37111
Sterimol/B4: 5.80651	Sterimol/L: 15.7983

Surface and Volume Properties
Accessible surface: 578.098	Positive charged surface: 295.572	Negative charged surface: 282.525	Volume: 335.25
Hydrophobic surface: 443.708	Hydrophilic surface: 134.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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.