MMsINC Database Search


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MMsINC code: MMs02066373

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17N3O4S/c23-22(24)16-8-10-17(11-9-16)27(25,26)21-14-13-20-12-4-7-18(20)19(21)15-5-2-1-3-6-15/h1-12,19H,13-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8557 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.26346	SlogP: 3.5521	Reactive groups: 0

Topological Properties
Globularity: 0.196123	Sterimol/B1: 3.27237	Sterimol/B2: 4.23597	Sterimol/B3: 4.32658
Sterimol/B4: 7.09981	Sterimol/L: 16.4402

Surface and Volume Properties
Accessible surface: 581.605	Positive charged surface: 277.422	Negative charged surface: 304.183	Volume: 334.5
Hydrophobic surface: 429.888	Hydrophilic surface: 151.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.