MMsINC Database Search


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MMsINC code: MMs00121613

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1c2c(ccc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C15H16N2O4S/c18-17(19)14-8-4-7-13-12(14)6-5-9-15(13)22(20,21)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5896 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.7207	SlogP: 2.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0979777	Sterimol/B1: 2.48145	Sterimol/B2: 3.91324	Sterimol/B3: 3.92903
Sterimol/B4: 7.39513	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 493.611	Positive charged surface: 253.097	Negative charged surface: 230.851	Volume: 275
Hydrophobic surface: 366.179	Hydrophilic surface: 127.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.