MMsINC Database Search


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MMsINC code: MMs01577465

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.886 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.51851	SlogP: 3.3859	Reactive groups: 0

Topological Properties
Globularity: 0.136553	Sterimol/B1: 2.56236	Sterimol/B2: 3.7297	Sterimol/B3: 4.28533
Sterimol/B4: 8.07372	Sterimol/L: 13.8542

Surface and Volume Properties
Accessible surface: 573.337	Positive charged surface: 328.489	Negative charged surface: 244.848	Volume: 318.25
Hydrophobic surface: 417.439	Hydrophilic surface: 155.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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.