MMsINC Database Search


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MMsINC code: MMs02019450

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)Nc2c3c(cccc3)c(O)cc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4579 kcal/mol

Physical Properties
Molecular Weight: 378.792 g/mol	logS: -6.08717	SlogP: 3.9078	Reactive groups: 0

Topological Properties
Globularity: 0.309924	Sterimol/B1: 2.82676	Sterimol/B2: 3.77597	Sterimol/B3: 6.12084
Sterimol/B4: 6.85473	Sterimol/L: 12.581

Surface and Volume Properties
Accessible surface: 527.206	Positive charged surface: 210.337	Negative charged surface: 309.022	Volume: 296.875
Hydrophobic surface: 339.709	Hydrophilic surface: 187.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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.