MMsINC Database Search


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MMsINC code: MMs03166604

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C19H17N3O3S/c23-19(21-14-17-6-4-5-13-20-17)15-9-11-16(12-10-15)22-26(24,25)18-7-2-1-3-8-18/h1-13,22H,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.486 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.85553	SlogP: 3.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0842946	Sterimol/B1: 2.48138	Sterimol/B2: 3.58351	Sterimol/B3: 4.69501
Sterimol/B4: 6.84285	Sterimol/L: 18.0785

Surface and Volume Properties
Accessible surface: 616.85	Positive charged surface: 350.048	Negative charged surface: 266.802	Volume: 335.375
Hydrophobic surface: 475.973	Hydrophilic surface: 140.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.