MMsINC Database Search


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MMsINC code: MMs00587803

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H17N3OS/c1-13-3-5-14(6-4-13)17-11-25-20-18(17)19(21-12-22-20)23-15-7-9-16(24-2)10-8-15/h3-12H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.152 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -7.43493	SlogP: 5.41892	Reactive groups: 0

Topological Properties
Globularity: 0.0653149	Sterimol/B1: 1.99494	Sterimol/B2: 3.35367	Sterimol/B3: 3.52897
Sterimol/B4: 10.3997	Sterimol/L: 14.6736

Surface and Volume Properties
Accessible surface: 578.908	Positive charged surface: 351.393	Negative charged surface: 223.554	Volume: 327
Hydrophobic surface: 501.001	Hydrophilic surface: 77.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.