MMsINC Database Search


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MMsINC code: MMs03077447

Type: Neutral
Formula: C₁₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1O)CCCCCC

InChI:

InChI=1/C12H18N2O5S/c1-2-3-4-5-8-20(18,19)13-11-7-6-10(14(16)17)9-12(11)15/h6-7,9,13,15H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7937 kcal/mol

Physical Properties
Molecular Weight: 302.351 g/mol	logS: -3.72578	SlogP: 2.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0854652	Sterimol/B1: 3.88137	Sterimol/B2: 4.09549	Sterimol/B3: 4.1588
Sterimol/B4: 6.46281	Sterimol/L: 15.9088

Surface and Volume Properties
Accessible surface: 535.568	Positive charged surface: 301.442	Negative charged surface: 234.126	Volume: 264.375
Hydrophobic surface: 310.087	Hydrophilic surface: 225.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.