MMsINC Database Search


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MMsINC code: MMs01499481

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1cc(nc1NC(=O)COc1cc2CCCc2cc1)-c1ncccc1

InChI:

InChI=1/C19H17N3O2S/c23-18(11-24-15-8-7-13-4-3-5-14(13)10-15)22-19-21-17(12-25-19)16-6-1-2-9-20-16/h1-2,6-10,12H,3-5,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9673 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.36992	SlogP: 3.71124	Reactive groups: 0

Topological Properties
Globularity: 0.00475281	Sterimol/B1: 2.57356	Sterimol/B2: 2.61284	Sterimol/B3: 2.87978
Sterimol/B4: 6.05099	Sterimol/L: 21.8821

Surface and Volume Properties
Accessible surface: 624.327	Positive charged surface: 391.69	Negative charged surface: 232.637	Volume: 325
Hydrophobic surface: 533.734	Hydrophilic surface: 90.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.