MMsINC Database Search


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MMsINC code: MMs00397331

Type: Neutral
Formula: C₁₅H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.306 kcal/mol

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

Topological Properties
Globularity: 0.202462	Sterimol/B1: 3.74798	Sterimol/B2: 4.77503	Sterimol/B3: 4.97106
Sterimol/B4: 5.74164	Sterimol/L: 13.5461

Surface and Volume Properties
Accessible surface: 540.411	Positive charged surface: 301.667	Negative charged surface: 238.744	Volume: 298.5
Hydrophobic surface: 380.228	Hydrophilic surface: 160.183

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.