MMsINC Database Search


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MMsINC code: MMs03707647

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1

InChI:

InChI=1/C16H17N3O5S/c20-19(21)16-12-14(25(22,23)18-8-10-24-11-9-18)6-7-15(16)17-13-4-2-1-3-5-13/h1-7,12,17H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.723 kcal/mol

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -4.00047	SlogP: 2.3593	Reactive groups: 0

Topological Properties
Globularity: 0.12506	Sterimol/B1: 2.44008	Sterimol/B2: 3.43417	Sterimol/B3: 5.46649
Sterimol/B4: 6.50412	Sterimol/L: 15.6693

Surface and Volume Properties
Accessible surface: 565.762	Positive charged surface: 327.621	Negative charged surface: 238.141	Volume: 311.625
Hydrophobic surface: 415.714	Hydrophilic surface: 150.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.