MMsINC Database Search


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MMsINC code: MMs03299093

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)N1CCCCC1C

InChI:

InChI=1/C12H16N2O5S/c1-10-4-2-3-9-13(10)20(17,18)19-12-7-5-11(6-8-12)14(15)16/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5415 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -3.30281	SlogP: 2.0928	Reactive groups: 0

Topological Properties
Globularity: 0.13655	Sterimol/B1: 2.37663	Sterimol/B2: 2.44556	Sterimol/B3: 4.85502
Sterimol/B4: 6.26529	Sterimol/L: 13.6068

Surface and Volume Properties
Accessible surface: 468.693	Positive charged surface: 252.702	Negative charged surface: 215.99	Volume: 249.5
Hydrophobic surface: 316.252	Hydrophilic surface: 152.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.