MMsINC Database Search


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MMsINC code: MMs00212121

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₆S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c
c1

InChI:

InChI=1/C16H16ClN3O6S2/c17-13-1-5-15(6-2-13)27(23,24)18-9-11-19(12-10-18)28(25,26)16-7-3-14(4-8-16)20(21)22/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4152 kcal/mol

Physical Properties
Molecular Weight: 445.904 g/mol	logS: -4.6797	SlogP: 1.9434	Reactive groups: 0

Topological Properties
Globularity: 0.0518134	Sterimol/B1: 2.42123	Sterimol/B2: 4.01108	Sterimol/B3: 4.23167
Sterimol/B4: 4.81604	Sterimol/L: 20.2022

Surface and Volume Properties
Accessible surface: 626.71	Positive charged surface: 262.109	Negative charged surface: 364.601	Volume: 347.5
Hydrophobic surface: 436.928	Hydrophilic surface: 189.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.