MMsINC Database Search


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MMsINC code: MMs00155411

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.584 kcal/mol

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

Topological Properties
Globularity: 0.103346	Sterimol/B1: 2.98004	Sterimol/B2: 4.36729	Sterimol/B3: 4.81921
Sterimol/B4: 5.15227	Sterimol/L: 16.8497

Surface and Volume Properties
Accessible surface: 562.843	Positive charged surface: 312.454	Negative charged surface: 250.389	Volume: 317.125
Hydrophobic surface: 444.312	Hydrophilic surface: 118.531

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

MMs00155412
ASINEX-ZINC00727406