MMsINC Database Search


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MMsINC code: MMs00919099

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O2S/c1-25-15-9-7-14(8-10-15)13-18(24)22-20-19(16-5-4-12-26-16)21-17-6-2-3-11-23(17)20/h2-12H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.075 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.02655	SlogP: 4.29887	Reactive groups: 0

Topological Properties
Globularity: 0.061157	Sterimol/B1: 2.34933	Sterimol/B2: 5.28665	Sterimol/B3: 5.74502
Sterimol/B4: 7.34276	Sterimol/L: 17.738

Surface and Volume Properties
Accessible surface: 617.734	Positive charged surface: 356.657	Negative charged surface: 261.077	Volume: 337.25
Hydrophobic surface: 565.585	Hydrophilic surface: 52.149

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.