MMsINC Database Search


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MMsINC code: MMs00605472

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-19-18-17(14-6-4-3-5-7-14)12-25-20(18)22-13-21-19/h3-13H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4362 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -7.28822	SlogP: 5.5006	Reactive groups: 0

Topological Properties
Globularity: 0.042966	Sterimol/B1: 3.12058	Sterimol/B2: 3.37187	Sterimol/B3: 5.34628
Sterimol/B4: 6.52117	Sterimol/L: 16.4338

Surface and Volume Properties
Accessible surface: 589.738	Positive charged surface: 346.61	Negative charged surface: 238.192	Volume: 330.375
Hydrophobic surface: 490.542	Hydrophilic surface: 99.196

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.