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MMsINC code: MMs00311653

Type: Neutral
Formula: C₁₄H₂₃N₃O₄S

SMILES:

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

InChI:

InChI=1/C14H23N3O4S/c1-3-5-9-15-13-8-7-12(11-14(13)17(18)19)22(20,21)16-10-6-4-2/h7-8,11,15-16H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4088 kcal/mol

Physical Properties
Molecular Weight: 329.421 g/mol	logS: -3.89795	SlogP: 2.8852	Reactive groups: 0

Topological Properties
Globularity: 0.0822032	Sterimol/B1: 2.84367	Sterimol/B2: 3.37089	Sterimol/B3: 6.1582
Sterimol/B4: 6.77698	Sterimol/L: 18.4625

Surface and Volume Properties
Accessible surface: 592.713	Positive charged surface: 363.046	Negative charged surface: 229.667	Volume: 304.125
Hydrophobic surface: 382.519	Hydrophilic surface: 210.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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.