MMsINC Database Search


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MMsINC code: MMs03161005

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1C)c1ccccc1

InChI:

InChI=1/C17H19N3O4S/c1-14-13-15(20(21)22)7-8-17(14)18-9-11-19(12-10-18)25(23,24)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.877 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.11973	SlogP: 2.41412	Reactive groups: 0

Topological Properties
Globularity: 0.117654	Sterimol/B1: 2.27077	Sterimol/B2: 3.62794	Sterimol/B3: 3.64389
Sterimol/B4: 7.65657	Sterimol/L: 14.9138

Surface and Volume Properties
Accessible surface: 564.302	Positive charged surface: 297.892	Negative charged surface: 266.41	Volume: 320.625
Hydrophobic surface: 415.154	Hydrophilic surface: 149.148

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.