MMsINC Database Search


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MMsINC code: MMs00663380

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1C

InChI:

InChI=1/C19H15N3O4S/c1-12-10-14(7-8-16(12)21-19(24)17-6-3-9-27-17)20-18(23)13-4-2-5-15(11-13)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.852 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -6.08223	SlogP: 4.46932	Reactive groups: 0

Topological Properties
Globularity: 0.0112986	Sterimol/B1: 2.13584	Sterimol/B2: 2.24233	Sterimol/B3: 3.43952
Sterimol/B4: 8.11988	Sterimol/L: 20.7921

Surface and Volume Properties
Accessible surface: 625.482	Positive charged surface: 272.629	Negative charged surface: 352.852	Volume: 333.75
Hydrophobic surface: 473.261	Hydrophilic surface: 152.221

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.