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MMsINC code: MMs01777646

Type: Ionized
Formula: C₁₉H₁₉N₄O₄S+

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1N1CC[NH+]
(CC1)C

InChI:

InChI=1/C19H18N4O4S/c1-21-8-10-22(11-9-21)19-20-18(24)17(28-19)12-15-6-7-16(27-15)13-2-4-14(5-3-13)23(25)26/h2-7,12H,8-11H2,1H3/p+1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4532 kcal/mol

Physical Properties
Molecular Weight: 399.451 g/mol	logS: -6.03876	SlogP: 1.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0372576	Sterimol/B1: 2.4272	Sterimol/B2: 4.42174	Sterimol/B3: 4.77422
Sterimol/B4: 8.74406	Sterimol/L: 17.0615

Surface and Volume Properties
Accessible surface: 653.67	Positive charged surface: 395.315	Negative charged surface: 258.355	Volume: 357.875
Hydrophobic surface: 421.139	Hydrophilic surface: 232.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01777645
IBS-ZINC01826216