MMsINC Database Search


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MMsINC code: MMs03553354

Type: Neutral
Formula: C₁₉H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C19H16N4O3S/c24-18(12-7-15-5-2-1-3-6-15)22-16-8-10-17(11-9-16)27(25,26)23-19-20-13-4-14-21-19/h1-14H,(H,22,24)(H,20,21,23)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1717 kcal/mol

Physical Properties
Molecular Weight: 380.428 g/mol	logS: -5.02713	SlogP: 2.9293	Reactive groups: 0

Topological Properties
Globularity: 0.131691	Sterimol/B1: 2.50874	Sterimol/B2: 4.00458	Sterimol/B3: 6.1937
Sterimol/B4: 6.82874	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 613.395	Positive charged surface: 362.245	Negative charged surface: 251.15	Volume: 338.5
Hydrophobic surface: 476.703	Hydrophilic surface: 136.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.