MMsINC Database Search


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MMsINC code: MMs00919101

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1ccccc1OCC

InChI:

InChI=1/C20H17N3O2S/c1-2-25-15-9-4-3-8-14(15)20(24)22-19-18(16-10-7-13-26-16)21-17-11-5-6-12-23(17)19/h3-13H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.105 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.29229	SlogP: 4.7601	Reactive groups: 0

Topological Properties
Globularity: 0.0568323	Sterimol/B1: 2.42626	Sterimol/B2: 4.4749	Sterimol/B3: 5.35059
Sterimol/B4: 7.69273	Sterimol/L: 15.3264

Surface and Volume Properties
Accessible surface: 618.553	Positive charged surface: 337.85	Negative charged surface: 280.703	Volume: 339.125
Hydrophobic surface: 556.601	Hydrophilic surface: 61.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.