MMsINC Database Search


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MMsINC code: MMs02906838

Type: Neutral
Formula: C₁₈H₁₆N₄O₆S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)cc1

InChI:

InChI=1/C18H16N4O6S2/c1-12-10-14(22(24)25)4-7-16(12)28-11-17(23)20-13-2-5-15(6-3-13)30(26,27)21-18-19-8-9-29-18/h2-10H,11H2,1H3,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.608 kcal/mol

Physical Properties
Molecular Weight: 448.48 g/mol	logS: -5.5156	SlogP: 3.17802	Reactive groups: 0

Topological Properties
Globularity: 0.02128	Sterimol/B1: 2.69012	Sterimol/B2: 3.26802	Sterimol/B3: 3.97071
Sterimol/B4: 7.37207	Sterimol/L: 21.1843

Surface and Volume Properties
Accessible surface: 678.427	Positive charged surface: 340.027	Negative charged surface: 338.401	Volume: 363.125
Hydrophobic surface: 433.022	Hydrophilic surface: 245.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.