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MMsINC code: MMs00290269

Type: Neutral
Formula: C₁₃H₁₃N₃O₄S

SMILES:

s1c([N+](=O)[O-])cnc1NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C13H13N3O4S/c1-20-10-5-2-9(3-6-10)4-7-11(17)15-13-14-8-12(21-13)16(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5908 kcal/mol

Physical Properties
Molecular Weight: 307.33 g/mol	logS: -3.9215	SlogP: 2.63117	Reactive groups: 0

Topological Properties
Globularity: 0.0348617	Sterimol/B1: 2.35946	Sterimol/B2: 3.38347	Sterimol/B3: 3.43559
Sterimol/B4: 4.8149	Sterimol/L: 19.6947

Surface and Volume Properties
Accessible surface: 546.344	Positive charged surface: 313.936	Negative charged surface: 232.408	Volume: 265.375
Hydrophobic surface: 381.052	Hydrophilic surface: 165.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.