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MMsINC code: MMs02006343

Type: Neutral
Formula: C₁₅H₁₀N₄O₃S₂

SMILES:

s1c(ccc1[N+](=O)[O-])\C=C\C(=O)Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C15H10N4O3S2/c20-13(6-4-10-5-7-14(24-10)19(21)22)18-15-17-12(9-23-15)11-3-1-2-8-16-11/h1-9H,(H,17,18,20)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0889 kcal/mol

Physical Properties
Molecular Weight: 358.402 g/mol	logS: -5.34606	SlogP: 3.8267	Reactive groups: 0

Topological Properties
Globularity: 9.58789e-08	Sterimol/B1: 2.18405	Sterimol/B2: 2.19289	Sterimol/B3: 3.11203
Sterimol/B4: 6.44474	Sterimol/L: 20.6251

Surface and Volume Properties
Accessible surface: 583.307	Positive charged surface: 256.506	Negative charged surface: 326.802	Volume: 297.75
Hydrophobic surface: 416.975	Hydrophilic surface: 166.332

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.