MMsINC Database Search


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MMsINC code: MMs03345793

Type: Neutral
Formula: C₁₃H₁₆N₄O₄S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCCC

InChI:

InChI=1/C13H16N4O4S2/c1-2-3-4-5-12-14-15-13(22-12)16-23(20,21)11-8-6-10(7-9-11)17(18)19/h6-9H,2-5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1651 kcal/mol

Physical Properties
Molecular Weight: 356.427 g/mol	logS: -5.51488	SlogP: 2.97977	Reactive groups: 0

Topological Properties
Globularity: 0.0385375	Sterimol/B1: 3.67653	Sterimol/B2: 3.75097	Sterimol/B3: 4.94957
Sterimol/B4: 5.93067	Sterimol/L: 18.3072

Surface and Volume Properties
Accessible surface: 582.706	Positive charged surface: 289.716	Negative charged surface: 292.99	Volume: 297
Hydrophobic surface: 361.087	Hydrophilic surface: 221.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.