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MMsINC code: MMs00067325

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(Cc1cc([N+](=O)[O-])c(OC)cc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C17H15N3O3S/c1-23-16-8-7-12(9-15(16)20(21)22)11-24-17-18-10-14(19-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7632 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -6.61593	SlogP: 4.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0615431	Sterimol/B1: 2.41077	Sterimol/B2: 4.36198	Sterimol/B3: 5.55985
Sterimol/B4: 6.57873	Sterimol/L: 19.0079

Surface and Volume Properties
Accessible surface: 597.575	Positive charged surface: 331.967	Negative charged surface: 265.608	Volume: 308
Hydrophobic surface: 413.69	Hydrophilic surface: 183.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.