MMsINC Database Search


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MMsINC code: MMs01982447

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H17N3O4S/c1-26-16-6-4-5-14(13-16)19(23)21-15-8-10-17(11-9-15)27(24,25)22-18-7-2-3-12-20-18/h2-13H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6525 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.12021	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.0323554	Sterimol/B1: 3.21104	Sterimol/B2: 4.27882	Sterimol/B3: 5.02643
Sterimol/B4: 5.36019	Sterimol/L: 19.3225

Surface and Volume Properties
Accessible surface: 621.033	Positive charged surface: 360.7	Negative charged surface: 260.333	Volume: 339.5
Hydrophobic surface: 481.785	Hydrophilic surface: 139.248

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.