MMsINC Database Search


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MMsINC code: MMs00357407

Type: Neutral
Formula: C₁₅H₁₁N₃O₄S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(C)c([N+](=O)[O-])cc2)\C(=O)NC1=N

InChI:

InChI=1/C15H11N3O4S/c1-8-6-9(2-4-11(8)18(20)21)12-5-3-10(22-12)7-13-14(19)17-15(16)23-13/h2-7H,1H3,(H2,16,17,19)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.702 kcal/mol

Physical Properties
Molecular Weight: 329.336 g/mol	logS: -6.38887	SlogP: 3.30189	Reactive groups: 0

Topological Properties
Globularity: 0.00550586	Sterimol/B1: 2.48502	Sterimol/B2: 2.50527	Sterimol/B3: 2.99942
Sterimol/B4: 8.14166	Sterimol/L: 16.0232

Surface and Volume Properties
Accessible surface: 534.979	Positive charged surface: 251.267	Negative charged surface: 283.713	Volume: 276.5
Hydrophobic surface: 284.771	Hydrophilic surface: 250.208

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.