MMsINC Database Search


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MMsINC code: MMs00510786

Type: Neutral
Formula: C₁₉H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C19H14N4O4S/c24-23(25)16-7-9-17(10-8-16)28(26,27)21-15-5-3-4-14(12-15)18-13-22-11-2-1-6-19(22)20-18/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4512 kcal/mol

Physical Properties
Molecular Weight: 394.411 g/mol	logS: -5.46297	SlogP: 3.7566	Reactive groups: 0

Topological Properties
Globularity: 0.137688	Sterimol/B1: 3.46821	Sterimol/B2: 4.60969	Sterimol/B3: 5.46861
Sterimol/B4: 6.99024	Sterimol/L: 15.0974

Surface and Volume Properties
Accessible surface: 615.157	Positive charged surface: 272.048	Negative charged surface: 343.109	Volume: 336.75
Hydrophobic surface: 424.154	Hydrophilic surface: 191.003

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.