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MMsINC code: MMs01683714

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCOCCCC

InChI:

InChI=1/C15H22N2O4S/c1-3-4-9-21-10-5-8-16-15(18)12-6-7-14(22-2)13(11-12)17(19)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5379 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -4.73125	SlogP: 3.2533	Reactive groups: 0

Topological Properties
Globularity: 0.00947082	Sterimol/B1: 2.37504	Sterimol/B2: 2.37655	Sterimol/B3: 3.6759
Sterimol/B4: 6.17609	Sterimol/L: 21.022

Surface and Volume Properties
Accessible surface: 623.115	Positive charged surface: 389.76	Negative charged surface: 233.355	Volume: 308.5
Hydrophobic surface: 446.779	Hydrophilic surface: 176.336

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.