MMsINC Database Search


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MMsINC code: MMs00063790

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C20H17N3OS/c1-14-17-12-18(19(24)21-13-15-8-4-2-5-9-15)25-20(17)23(22-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0636 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.18406	SlogP: 4.59182	Reactive groups: 0

Topological Properties
Globularity: 0.0450448	Sterimol/B1: 2.14748	Sterimol/B2: 3.43023	Sterimol/B3: 3.85675
Sterimol/B4: 10.1106	Sterimol/L: 16.2126

Surface and Volume Properties
Accessible surface: 623.271	Positive charged surface: 321.357	Negative charged surface: 296.237	Volume: 330.75
Hydrophobic surface: 562.7	Hydrophilic surface: 60.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.