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MMsINC code: MMs01280592

Type: Neutral
Formula: C₁₄H₁₉N₃O₄S

SMILES:

S=C(NCC1OCCC1)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O4S/c18-13(10-3-5-11(6-4-10)17(19)20)9-16-14(22)15-8-12-2-1-7-21-12/h3-6,12-13,18H,1-2,7-9H2,(H2,15,16,22)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7968 kcal/mol

Physical Properties
Molecular Weight: 325.389 g/mol	logS: -3.87158	SlogP: 1.3668	Reactive groups: 1

Topological Properties
Globularity: 0.0396562	Sterimol/B1: 2.42375	Sterimol/B2: 3.9101	Sterimol/B3: 4.16888
Sterimol/B4: 4.94836	Sterimol/L: 19.5074

Surface and Volume Properties
Accessible surface: 582.455	Positive charged surface: 339.728	Negative charged surface: 242.728	Volume: 291.75
Hydrophobic surface: 356.024	Hydrophilic surface: 226.431

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.