MMsINC Database Search


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MMsINC code: MMs00413202

Type: Neutral
Formula: C₁₅H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N4O4S/c20-19(21)13-4-6-14(7-5-13)24(22,23)18-11-9-17(10-12-18)15-3-1-2-8-16-15/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.472 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -3.01238	SlogP: 1.5007	Reactive groups: 0

Topological Properties
Globularity: 0.0543912	Sterimol/B1: 2.54452	Sterimol/B2: 2.89792	Sterimol/B3: 4.8909
Sterimol/B4: 5.18746	Sterimol/L: 18.0093

Surface and Volume Properties
Accessible surface: 549.857	Positive charged surface: 307.258	Negative charged surface: 242.6	Volume: 297.125
Hydrophobic surface: 392.876	Hydrophilic surface: 156.981

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.