MMsINC Database Search


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MMsINC code: MMs03142533

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C12H17N3O4S/c1-2-20(18,19)14-9-7-13(8-10-14)11-3-5-12(6-4-11)15(16)17/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.957 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -2.46261	SlogP: 1.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0381284	Sterimol/B1: 3.37683	Sterimol/B2: 3.56148	Sterimol/B3: 3.57954
Sterimol/B4: 3.70596	Sterimol/L: 17.1556

Surface and Volume Properties
Accessible surface: 497.32	Positive charged surface: 282.093	Negative charged surface: 215.226	Volume: 259.875
Hydrophobic surface: 328.16	Hydrophilic surface: 169.16

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.