MMsINC Database Search


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MMsINC code: MMs00363790

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCC)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C18H21N3O5S/c1-2-3-13-19-18(22)14-20(15-9-11-16(12-10-15)21(23)24)27(25,26)17-7-5-4-6-8-17/h4-12H,2-3,13-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6928 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -5.1293	SlogP: 2.7064	Reactive groups: 0

Topological Properties
Globularity: 0.147708	Sterimol/B1: 3.9274	Sterimol/B2: 4.62872	Sterimol/B3: 5.56563
Sterimol/B4: 7.97095	Sterimol/L: 16.2244

Surface and Volume Properties
Accessible surface: 630.971	Positive charged surface: 344.178	Negative charged surface: 286.792	Volume: 350.25
Hydrophobic surface: 437.276	Hydrophilic surface: 193.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.