MMsINC Database Search


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MMsINC code: MMs03909086

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(\C=C/C=C/N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O4S/c18-17(19)14-6-8-15(9-7-14)22(20,21)13-5-4-12-16-10-2-1-3-11-16/h4-9,12-13H,1-3,10-11H2/b12-4+,13-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.025 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.51298	SlogP: 2.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0724097	Sterimol/B1: 3.1537	Sterimol/B2: 3.61661	Sterimol/B3: 4.08612
Sterimol/B4: 6.8192	Sterimol/L: 14.7175

Surface and Volume Properties
Accessible surface: 540.438	Positive charged surface: 280.45	Negative charged surface: 259.988	Volume: 288.125
Hydrophobic surface: 388.436	Hydrophilic surface: 152.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.