MMsINC Database Search


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MMsINC code: MMs02048749

Type: Neutral
Formula: C₁₁H₁₄N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc(N2CCCC2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C11H14N2O4S/c1-18(16,17)9-4-5-10(13(14)15)11(8-9)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.625 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -2.79559	SlogP: 1.5985	Reactive groups: 0

Topological Properties
Globularity: 0.155341	Sterimol/B1: 2.2792	Sterimol/B2: 2.72654	Sterimol/B3: 4.22275
Sterimol/B4: 7.86097	Sterimol/L: 11.5058

Surface and Volume Properties
Accessible surface: 449.121	Positive charged surface: 246.951	Negative charged surface: 202.169	Volume: 229.375
Hydrophobic surface: 297.178	Hydrophilic surface: 151.943

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.