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MMsINC code: MMs02018195

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1ccccc1OC

InChI:

InChI=1/C18H17N3O4S/c1-25-16-8-3-2-7-15(16)17(22)20-10-9-19-18(20)26-12-13-5-4-6-14(11-13)21(23)24/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.736 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -5.71229	SlogP: 3.615	Reactive groups: 0

Topological Properties
Globularity: 0.0778893	Sterimol/B1: 2.24226	Sterimol/B2: 3.22644	Sterimol/B3: 5.48157
Sterimol/B4: 9.16045	Sterimol/L: 17.9556

Surface and Volume Properties
Accessible surface: 619.174	Positive charged surface: 369.553	Negative charged surface: 249.621	Volume: 332.625
Hydrophobic surface: 465.143	Hydrophilic surface: 154.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.