MMsINC Database Search


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MMsINC code: MMs00164826

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H17N3O4S/c1-26-16-9-5-14(6-10-16)19(23)21-15-7-11-17(12-8-15)27(24,25)22-18-4-2-3-13-20-18/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)=71.5849 kcal/mol

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

Topological Properties
Globularity: 0.0332863	Sterimol/B1: 3.39879	Sterimol/B2: 3.59213	Sterimol/B3: 4.0203
Sterimol/B4: 7.03452	Sterimol/L: 18.775

Surface and Volume Properties
Accessible surface: 626.832	Positive charged surface: 365.433	Negative charged surface: 261.4	Volume: 339
Hydrophobic surface: 486.256	Hydrophilic surface: 140.576

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.