MMsINC Database Search


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MMsINC code: MMs00157204

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19N3O4S/c21-20(22)16-6-8-17(9-7-16)25(23,24)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0521 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.9033	SlogP: 2.3677	Reactive groups: 0

Topological Properties
Globularity: 0.131093	Sterimol/B1: 4.03316	Sterimol/B2: 4.24411	Sterimol/B3: 4.40393
Sterimol/B4: 6.29539	Sterimol/L: 16.0055

Surface and Volume Properties
Accessible surface: 576.483	Positive charged surface: 310.067	Negative charged surface: 266.416	Volume: 323.125
Hydrophobic surface: 431.07	Hydrophilic surface: 145.413

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

MMs00157205
ASINEX-ZINC00755213