MMsINC Database Search


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MMsINC code: MMs02163014

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H18N2O4S/c1-10-7-12(3)16(13(4)8-10)17-23(21,22)15-9-14(18(19)20)6-5-11(15)2/h5-9,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5351 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -4.79228	SlogP: 3.62928	Reactive groups: 0

Topological Properties
Globularity: 0.365984	Sterimol/B1: 2.54877	Sterimol/B2: 3.54136	Sterimol/B3: 5.35268
Sterimol/B4: 8.00635	Sterimol/L: 12.2312

Surface and Volume Properties
Accessible surface: 521.998	Positive charged surface: 267.484	Negative charged surface: 254.514	Volume: 296.75
Hydrophobic surface: 383.949	Hydrophilic surface: 138.049

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.